============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 9 1.000 -10.634 12.967 20.201 -99.200 -91.000 PHE 17 1.000 -15.352 9.688 20.613 -99.200 -91.000 PHE 21 1.000 -18.718 2.570 20.192 -99.200 -91.000 PHE 35 1.000 -2.150 23.253 19.335 -99.200 -91.000 HIS 40 0.900 -3.226 14.918 12.366 -99.200 -91.000 TYR 43 0.840 -3.402 8.349 11.174 -99.200 -91.000 TYR 47 0.840 -5.629 3.196 11.180 -99.200 -91.000 HIS 51 0.900 -4.770 1.592 25.448 -99.200 -91.000 PHE 54 1.000 -13.803 4.421 18.540 -99.200 -91.000 HIS 60 0.900 -13.958 14.090 7.545 -99.200 -91.000 PHE 64 1.000 -22.416 18.018 12.982 -99.200 -91.000 PHE 75 1.000 -17.503 23.083 18.875 -99.200 -91.000 TRP 85 1.040 -16.997 23.629 26.368 -99.200 -91.000 TRP6 85 1.020 -16.151 21.730 25.222 -99.200 -91.000 PHE 100 1.000 -6.467 25.827 28.577 -99.200 -91.000 HIS 109 0.900 -12.976 24.074 29.256 -99.200 -91.000 TYR 130 0.840 -14.326 15.656 45.140 -99.200 -91.000 HIS 136 0.900 -17.413 7.733 44.722 -99.200 -91.000 HIS 137 0.900 -20.537 7.520 47.353 -99.200 -91.000 TYR 139 0.840 -19.476 16.963 42.778 -99.200 -91.000 PHE 167 1.000 -3.101 -5.099 57.934 -99.200 -91.000 HIS 178 0.900 3.575 7.270 34.363 -99.200 -91.000 TRP 197 1.040 16.725 22.093 32.484 -99.200 -91.000 TRP6 197 1.020 18.833 22.755 33.338 -99.200 -91.000 PHE 234 1.000 13.979 6.246 39.706 -99.200 -91.000 TYR 256 0.840 3.407 -9.697 50.834 -99.200 -91.000 TYR 277 0.840 -4.815 -10.821 45.946 -99.200 -91.000 PHE 287 1.000 -1.345 -6.102 35.554 -99.200 -91.000 HIS 289 0.900 -8.519 -1.319 26.041 -99.200 -91.000 PHE 296 1.000 -0.767 -6.693 46.983 -99.200 -91.000 PHE 308 1.000 10.534 -0.424 56.198 -99.200 -91.000 PHE 309 1.000 3.930 -5.639 56.005 -99.200 -91.000 TRP 314 1.040 1.754 -4.969 38.083 -99.200 -91.000 TRP6 314 1.020 3.644 -4.369 36.796 -99.200 -91.000 TYR 315 0.840 -0.016 3.494 37.832 -99.200 -91.000 TRP 319 1.040 -9.079 0.772 29.220 -99.200 -91.000 TRP6 319 1.020 -10.251 1.939 27.539 -99.200 -91.000 TYR 321 0.840 -6.671 10.182 35.155 -99.200 -91.000 HIS 331 0.900 -20.520 10.926 42.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b4rR1 ALA 3 HA -0.02 0.05 0.16 -0.75 4.34 3.78 2b4rR1 ALA 3 HB3 -0.01 -0.03 -0.01 -0.04 1.41 1.33 2b4rR1 THR 4 H -0.02 0.63 0.29 -0.55 8.28 8.63 2b4rR1 THR 4 HA -0.02 0.03 0.50 -0.75 4.39 4.15 2b4rR1 THR 4 HB -0.04 -0.05 0.16 -0.04 4.32 4.35 2b4rR1 THR 4 HG23 -0.05 -0.04 -0.30 -0.04 1.22 0.79 2b4rR1 LYS 5 H -0.01 0.15 0.29 -0.55 8.42 8.30 2b4rR1 LYS 5 HA 0.01 0.30 0.92 -0.75 4.32 4.80 2b4rR1 LYS 5 HB2 0.02 -0.08 0.38 -0.04 1.87 2.15 2b4rR1 LYS 5 HB3 0.05 0.01 0.05 -0.04 1.79 1.86 2b4rR1 LYS 5 HG2 0.03 -0.01 -0.00 -0.04 1.46 1.43 2b4rR1 LYS 5 HG3 0.01 0.11 0.09 -0.04 1.46 1.63 2b4rR1 LYS 5 HD2 0.03 0.11 0.13 -0.04 1.69 1.93 2b4rR1 LYS 5 HD3 0.05 0.04 0.03 -0.04 1.68 1.76 2b4rR1 LYS 5 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 2b4rR1 LYS 5 HE3 0.02 0.09 0.01 -0.04 2.99 3.06 2b4rR1 LEU 6 H 0.01 0.79 0.37 -0.55 8.37 9.00 2b4rR1 LEU 6 HA -0.06 0.21 0.85 -0.75 4.35 4.59 2b4rR1 LEU 6 HB2 -0.03 0.02 -0.13 -0.04 1.64 1.45 2b4rR1 LEU 6 HB3 0.01 -0.05 -0.09 -0.04 1.64 1.46 2b4rR1 LEU 6 HG -0.02 0.08 -0.19 -0.04 1.64 1.47 2b4rR1 LEU 6 HD13 -0.08 0.00 -0.12 -0.04 0.93 0.69 2b4rR1 LEU 6 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.65 2b4rR1 GLY 7 H -0.19 0.81 0.51 -0.55 8.43 9.00 2b4rR1 GLY 7 HA2 0.16 0.26 0.96 -0.51 4.01 4.88 2b4rR1 GLY 7 HA3 -0.42 -0.02 0.34 -0.51 4.01 3.39 2b4rR1 ILE 8 H 0.30 0.62 0.31 -0.55 8.25 8.93 2b4rR1 ILE 8 HA 0.07 0.20 1.06 -0.75 4.18 4.77 2b4rR1 ILE 8 HB 0.32 -0.00 0.15 -0.04 1.89 2.32 2b4rR1 ILE 8 HG12 0.18 -0.01 -0.05 -0.04 1.49 1.57 2b4rR1 ILE 8 HG13 0.18 -0.04 -0.43 -0.04 1.21 0.87 2b4rR1 ILE 8 HG23 0.36 -0.04 -0.23 -0.04 0.93 0.97 2b4rR1 ILE 8 HD13 0.45 0.06 -0.08 -0.04 0.88 1.26 2b4rR1 ASN 9 H 0.11 0.72 0.26 -0.55 8.53 9.07 2b4rR1 ASN 9 HA 0.39 0.20 0.97 -0.75 4.76 5.56 2b4rR1 ASN 9 HB2 0.38 0.05 -0.03 -0.04 2.88 3.24 2b4rR1 ASN 9 HB3 0.27 -0.15 0.19 -0.04 2.79 3.07 2b4rR1 ASN 9 HD21 0.44 0.06 -0.06 -0.04 7.03 7.44 2b4rR1 ASN 9 HD22 0.59 -0.10 -0.03 -0.04 7.74 8.16 2b4rR1 GLY 10 H 0.28 0.61 0.15 -0.55 8.43 8.93 2b4rR1 GLY 10 HA2 0.23 -0.01 0.38 -0.51 4.01 4.10 2b4rR1 GLY 10 HA3 0.20 0.11 0.41 -0.51 4.01 4.21 2b4rR1 PHE 11 H 0.30 0.17 0.04 -0.55 8.34 8.29 2b4rR1 PHE 11 HA 0.09 0.11 0.61 -0.75 4.62 4.67 2b4rR1 PHE 11 HB2 0.07 0.02 -0.06 -0.04 3.15 3.14 2b4rR1 PHE 11 HB3 0.03 0.01 0.13 -0.04 3.06 3.18 2b4rR1 PHE 11 HD2 0.02 -0.03 -0.10 -0.04 7.28 7.12 2b4rR1 PHE 11 HE2 -0.09 0.08 -0.10 -0.04 7.38 7.22 2b4rR1 PHE 11 HZ -0.80 0.07 -0.09 -0.04 7.32 6.46 2b4rR1 GLY 12 H 0.08 0.19 -0.46 -0.55 8.43 7.69 2b4rR1 GLY 12 HA2 -0.00 0.27 0.61 -0.51 4.01 4.38 2b4rR1 GLY 12 HA3 0.04 -0.00 0.33 -0.51 4.01 3.87 2b4rR1 ARG 13 H 0.03 0.15 0.15 -0.55 8.46 8.24 2b4rR1 ARG 13 HA 0.03 0.17 0.42 -0.75 4.34 4.21 2b4rR1 ARG 13 HB2 0.06 -0.06 0.20 -0.04 1.90 2.05 2b4rR1 ARG 13 HB3 0.09 0.03 0.07 -0.04 1.80 1.95 2b4rR1 ARG 13 HG2 0.04 -0.03 0.13 -0.04 1.67 1.77 2b4rR1 ARG 13 HG3 0.06 0.04 0.09 -0.04 1.67 1.82 2b4rR1 ARG 13 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 2b4rR1 ARG 13 HD3 0.05 0.05 0.02 -0.04 3.22 3.30 2b4rR1 ILE 14 H 0.06 0.07 -0.01 -0.55 8.25 7.82 2b4rR1 ILE 14 HA 0.11 0.15 0.51 -0.75 4.18 4.19 2b4rR1 ILE 14 HB 0.10 -0.01 0.13 -0.04 1.89 2.07 2b4rR1 ILE 14 HG12 0.06 -0.12 0.10 -0.04 1.49 1.49 2b4rR1 ILE 14 HG13 0.05 0.12 0.08 -0.04 1.21 1.41 2b4rR1 ILE 14 HG23 0.20 0.03 -0.08 -0.04 0.93 1.04 2b4rR1 ILE 14 HD13 0.14 0.02 0.05 -0.04 0.88 1.04 2b4rR1 GLY 15 H 0.07 -0.00 -0.12 -0.55 8.43 7.83 2b4rR1 GLY 15 HA2 0.15 0.07 0.38 -0.51 4.01 4.09 2b4rR1 GLY 15 HA3 0.12 0.21 0.43 -0.51 4.01 4.26 2b4rR1 ARG 16 H -0.21 0.52 -0.40 -0.55 8.46 7.81 2b4rR1 ARG 16 HA -0.61 0.07 0.37 -0.75 4.34 3.42 2b4rR1 ARG 16 HB2 -0.20 0.10 0.03 -0.04 1.90 1.79 2b4rR1 ARG 16 HB3 -0.25 0.05 -0.05 -0.04 1.80 1.51 2b4rR1 ARG 16 HG2 -2.26 -0.10 -0.13 -0.04 1.67 -0.86 2b4rR1 ARG 16 HG3 -0.62 0.10 -0.32 -0.04 1.67 0.80 2b4rR1 ARG 16 HD2 -0.30 0.03 -0.29 -0.04 3.22 2.61 2b4rR1 ARG 16 HD3 -0.26 -0.04 -0.14 -0.04 3.22 2.74 2b4rR1 LEU 17 H 0.05 0.28 -0.26 -0.55 8.37 7.90 2b4rR1 LEU 17 HA 0.31 0.11 0.54 -0.75 4.35 4.56 2b4rR1 LEU 17 HB2 0.15 0.06 0.15 -0.04 1.64 1.95 2b4rR1 LEU 17 HB3 0.41 -0.06 0.00 -0.04 1.64 1.95 2b4rR1 LEU 17 HG 0.08 0.12 0.06 -0.04 1.64 1.85 2b4rR1 LEU 17 HD13 0.02 -0.06 -0.06 -0.04 0.93 0.79 2b4rR1 LEU 17 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 2b4rR1 VAL 18 H 0.11 0.78 -0.05 -0.55 8.24 8.52 2b4rR1 VAL 18 HA -0.03 0.07 0.59 -0.75 4.13 4.02 2b4rR1 VAL 18 HB 0.12 0.10 0.12 -0.04 2.12 2.42 2b4rR1 VAL 18 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 2b4rR1 VAL 18 HG23 0.02 0.03 0.05 -0.04 0.95 1.01 2b4rR1 PHE 19 H 0.31 0.43 -0.27 -0.55 8.34 8.26 2b4rR1 PHE 19 HA 0.20 -0.00 0.32 -0.75 4.62 4.38 2b4rR1 PHE 19 HB2 0.40 0.01 0.09 -0.04 3.15 3.61 2b4rR1 PHE 19 HB3 0.22 0.24 0.11 -0.04 3.06 3.59 2b4rR1 PHE 19 HD2 0.31 0.01 -0.20 -0.04 7.28 7.35 2b4rR1 PHE 19 HE2 -0.04 0.01 -0.12 -0.04 7.38 7.19 2b4rR1 PHE 19 HZ 0.02 0.02 -0.11 -0.04 7.32 7.21 2b4rR1 ARG 20 H 0.40 0.22 -0.42 -0.55 8.46 8.11 2b4rR1 ARG 20 HA 0.47 0.07 0.38 -0.75 4.34 4.51 2b4rR1 ARG 20 HB2 0.45 0.16 0.14 -0.04 1.90 2.60 2b4rR1 ARG 20 HB3 0.55 0.04 0.13 -0.04 1.80 2.47 2b4rR1 ARG 20 HG2 0.25 -0.02 -0.12 -0.04 1.67 1.74 2b4rR1 ARG 20 HG3 -0.14 -0.01 0.03 -0.04 1.67 1.51 2b4rR1 ARG 20 HD2 0.25 0.06 -0.06 -0.04 3.22 3.43 2b4rR1 ARG 20 HD3 0.18 -0.11 -0.04 -0.04 3.22 3.21 2b4rR1 ALA 21 H 0.17 0.49 -0.11 -0.55 8.40 8.40 2b4rR1 ALA 21 HA 0.18 0.04 0.48 -0.75 4.34 4.29 2b4rR1 ALA 21 HB3 -0.50 0.00 0.05 -0.04 1.41 0.93 2b4rR1 ALA 22 H 0.03 0.42 -0.35 -0.55 8.40 7.95 2b4rR1 ALA 22 HA -0.04 0.01 0.48 -0.75 4.34 4.03 2b4rR1 ALA 22 HB3 -0.06 0.04 -0.02 -0.04 1.41 1.33 2b4rR1 PHE 23 H 0.18 0.26 -0.38 -0.55 8.34 7.85 2b4rR1 PHE 23 HA -0.03 0.05 0.47 -0.75 4.62 4.34 2b4rR1 PHE 23 HB2 0.10 0.01 0.14 -0.04 3.15 3.36 2b4rR1 PHE 23 HB3 0.01 0.24 0.13 -0.04 3.06 3.39 2b4rR1 PHE 23 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.23 2b4rR1 PHE 23 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 2b4rR1 PHE 23 HZ 0.08 -0.06 -0.03 -0.04 7.32 7.27 2b4rR1 GLY 24 H 0.05 0.26 -0.41 -0.55 8.43 7.79 2b4rR1 GLY 24 HA2 -0.21 0.10 0.69 -0.51 4.01 4.08 2b4rR1 GLY 24 HA3 -0.03 -0.05 0.30 -0.51 4.01 3.72 2b4rR1 ARG 25 H -0.06 0.54 -0.36 -0.55 8.46 8.03 2b4rR1 ARG 25 HA -0.05 0.03 0.88 -0.75 4.34 4.44 2b4rR1 ARG 25 HB2 -0.05 0.19 0.22 -0.04 1.90 2.22 2b4rR1 ARG 25 HB3 -0.05 -0.18 -0.00 -0.04 1.80 1.52 2b4rR1 ARG 25 HG2 -0.05 0.12 -0.13 -0.04 1.67 1.57 2b4rR1 ARG 25 HG3 -0.08 -0.06 -0.08 -0.04 1.67 1.41 2b4rR1 ARG 25 HD2 -0.05 0.00 0.02 -0.04 3.22 3.15 2b4rR1 ARG 25 HD3 -0.07 -0.01 -0.05 -0.04 3.22 3.05 2b4rR1 LYS 26 H -0.05 0.09 0.16 -0.55 8.42 8.07 2b4rR1 LYS 26 HA -0.05 0.18 0.54 -0.75 4.32 4.24 2b4rR1 LYS 26 HB2 -0.04 0.02 0.08 -0.04 1.87 1.89 2b4rR1 LYS 26 HB3 -0.03 -0.07 0.14 -0.04 1.79 1.79 2b4rR1 LYS 26 HG2 -0.03 -0.04 -0.03 -0.04 1.46 1.33 2b4rR1 LYS 26 HG3 -0.03 0.04 -0.25 -0.04 1.46 1.18 2b4rR1 LYS 26 HD2 -0.03 0.07 0.06 -0.04 1.69 1.74 2b4rR1 LYS 26 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 2b4rR1 LYS 26 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2b4rR1 LYS 26 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.94 2b4rR1 ASP 27 H -0.04 0.01 0.01 -0.55 8.40 7.84 2b4rR1 ASP 27 HA -0.03 0.14 0.33 -0.75 4.63 4.33 2b4rR1 ASP 27 HB2 -0.03 0.03 0.12 -0.04 2.71 2.79 2b4rR1 ASP 27 HB3 -0.03 -0.03 0.10 -0.04 2.70 2.70 2b4rR1 ILE 28 H -0.04 0.25 -0.65 -0.55 8.25 7.26 2b4rR1 ILE 28 HA -0.03 0.25 0.85 -0.75 4.18 4.49 2b4rR1 ILE 28 HB -0.05 -0.02 -0.22 -0.04 1.89 1.56 2b4rR1 ILE 28 HG12 -0.04 -0.05 -0.27 -0.04 1.49 1.08 2b4rR1 ILE 28 HG13 -0.03 0.19 -0.04 -0.04 1.21 1.29 2b4rR1 ILE 28 HG23 -0.06 -0.04 -0.08 -0.04 0.93 0.72 2b4rR1 ILE 28 HD13 -0.06 -0.04 -0.12 -0.04 0.88 0.61 2b4rR1 GLU 29 H -0.01 0.77 0.27 -0.55 8.60 9.08 2b4rR1 GLU 29 HA -0.03 0.17 0.81 -0.75 4.29 4.49 2b4rR1 GLU 29 HB2 -0.00 0.07 -0.19 -0.04 2.09 1.93 2b4rR1 GLU 29 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 2b4rR1 GLU 29 HG2 0.02 0.06 -0.14 -0.04 2.34 2.24 2b4rR1 GLU 29 HG3 0.01 0.04 0.02 -0.04 2.34 2.38 2b4rR1 VAL 30 H -0.06 0.20 0.09 -0.55 8.24 7.92 2b4rR1 VAL 30 HA 0.06 0.13 0.77 -0.75 4.13 4.33 2b4rR1 VAL 30 HB -0.08 0.03 0.10 -0.04 2.12 2.13 2b4rR1 VAL 30 HG13 0.34 -0.02 -0.18 -0.04 0.97 1.06 2b4rR1 VAL 30 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 2b4rR1 VAL 31 H 0.13 0.58 0.38 -0.55 8.24 8.78 2b4rR1 VAL 31 HA 0.13 0.21 0.94 -0.75 4.13 4.66 2b4rR1 VAL 31 HB 0.13 -0.02 0.16 -0.04 2.12 2.35 2b4rR1 VAL 31 HG13 0.07 0.04 -0.10 -0.04 0.97 0.93 2b4rR1 VAL 31 HG23 0.16 0.06 -0.16 -0.04 0.95 0.97 2b4rR1 ALA 32 H 0.24 0.25 0.23 -0.55 8.40 8.58 2b4rR1 ALA 32 HA 0.16 0.29 0.78 -0.75 4.34 4.81 2b4rR1 ALA 32 HB3 0.54 0.01 -0.11 -0.04 1.41 1.81 2b4rR1 ILE 33 H 0.02 0.67 0.31 -0.55 8.25 8.70 2b4rR1 ILE 33 HA 0.25 0.19 1.00 -0.75 4.18 4.86 2b4rR1 ILE 33 HB -0.27 0.02 0.10 -0.04 1.89 1.71 2b4rR1 ILE 33 HG12 -0.10 -0.01 -0.07 -0.04 1.49 1.27 2b4rR1 ILE 33 HG13 0.04 -0.03 -0.50 -0.04 1.21 0.67 2b4rR1 ILE 33 HG23 -0.44 -0.03 -0.19 -0.04 0.93 0.23 2b4rR1 ILE 33 HD13 -0.85 0.01 -0.14 -0.04 0.88 -0.15 2b4rR1 ASN 34 H 0.32 0.75 0.36 -0.55 8.53 9.41 2b4rR1 ASN 34 HA 0.09 0.23 0.69 -0.75 4.76 5.01 2b4rR1 ASN 34 HB2 -0.03 0.06 -0.06 -0.04 2.88 2.80 2b4rR1 ASN 34 HB3 0.28 -0.06 0.12 -0.04 2.79 3.09 2b4rR1 ASN 34 HD21 0.07 0.80 0.04 -0.04 7.03 7.90 2b4rR1 ASN 34 HD22 0.20 -0.11 -0.11 -0.04 7.74 7.69 2b4rR1 ASP 35 H 0.04 0.61 0.05 -0.55 8.40 8.54 2b4rR1 ASP 35 HA 0.17 0.04 0.30 -0.75 4.63 4.38 2b4rR1 ASP 35 HB2 0.19 0.03 0.03 -0.04 2.71 2.92 2b4rR1 ASP 35 HB3 0.10 0.12 0.09 -0.04 2.70 2.97 2b4rR1 PRO 36 HA -0.13 0.14 0.46 -0.51 4.44 4.39 2b4rR1 PRO 36 HB2 -0.56 0.07 -0.11 -0.04 2.28 1.64 2b4rR1 PRO 36 HB3 -0.19 -0.02 -0.48 -0.04 2.02 1.28 2b4rR1 PRO 36 HG2 -0.77 0.06 -0.09 -0.04 2.03 1.18 2b4rR1 PRO 36 HG3 -0.12 0.07 -0.27 -0.04 2.03 1.67 2b4rR1 PRO 36 HD2 0.17 0.07 0.07 -0.04 3.68 3.96 2b4rR1 PRO 36 HD3 0.06 0.21 -0.11 -0.04 3.65 3.76 2b4rR1 PHE 37 H 0.12 0.05 -0.42 -0.55 8.34 7.53 2b4rR1 PHE 37 HA 0.04 0.19 0.61 -0.75 4.62 4.70 2b4rR1 PHE 37 HB2 0.04 -0.02 0.06 -0.04 3.15 3.18 2b4rR1 PHE 37 HB3 0.04 0.03 0.15 -0.04 3.06 3.24 2b4rR1 PHE 37 HD2 0.05 -0.00 -0.03 -0.04 7.28 7.25 2b4rR1 PHE 37 HE2 0.05 0.01 -0.04 -0.04 7.38 7.36 2b4rR1 PHE 37 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 2b4rR1 MET 38 H 0.03 0.34 -0.56 -0.55 8.47 7.73 2b4rR1 MET 38 HA 0.06 0.01 0.65 -0.75 4.52 4.49 2b4rR1 MET 38 HB2 0.03 0.07 -0.65 -0.04 2.15 1.56 2b4rR1 MET 38 HB3 0.04 0.05 -0.11 -0.04 2.03 1.97 2b4rR1 MET 38 HG2 -0.02 0.04 -0.18 -0.04 2.63 2.43 2b4rR1 MET 38 HG3 -0.26 0.01 -0.15 -0.04 2.56 2.12 2b4rR1 MET 38 HE3 0.04 0.01 -0.06 -0.04 2.10 2.04 2b4rR1 ASP 39 H 0.13 0.08 0.12 -0.55 8.40 8.18 2b4rR1 ASP 39 HA -0.03 0.28 0.77 -0.75 4.63 4.89 2b4rR1 ASP 39 HB2 -0.04 -0.00 0.18 -0.04 2.71 2.81 2b4rR1 ASP 39 HB3 0.01 0.11 0.10 -0.04 2.70 2.87 2b4rR1 LEU 40 H -0.12 0.20 0.12 -0.55 8.37 8.02 2b4rR1 LEU 40 HA -0.15 0.16 0.23 -0.75 4.35 3.84 2b4rR1 LEU 40 HB2 -0.21 0.09 0.05 -0.04 1.64 1.53 2b4rR1 LEU 40 HB3 -0.39 -0.07 0.06 -0.04 1.64 1.20 2b4rR1 LEU 40 HG -0.54 -0.02 -0.25 -0.04 1.64 0.79 2b4rR1 LEU 40 HD13 -0.15 0.03 -0.16 -0.04 0.93 0.61 2b4rR1 LEU 40 HD23 -0.15 0.08 -0.23 -0.04 0.89 0.55 2b4rR1 ASN 41 H -0.18 0.06 -0.10 -0.55 8.53 7.77 2b4rR1 ASN 41 HA 0.01 0.15 0.45 -0.75 4.76 4.62 2b4rR1 ASN 41 HB2 0.04 0.06 -0.07 -0.04 2.88 2.87 2b4rR1 ASN 41 HB3 0.14 0.08 0.07 -0.04 2.79 3.05 2b4rR1 ASN 41 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 2b4rR1 ASN 41 HD22 0.01 0.06 -0.02 -0.04 7.74 7.75 2b4rR1 HIS 42 H 0.11 -0.00 -0.33 -0.55 8.41 7.64 2b4rR1 HIS 42 HA 0.09 0.09 0.46 -0.75 4.63 4.52 2b4rR1 HIS 42 HB2 0.02 -0.07 0.10 -0.04 3.26 3.28 2b4rR1 HIS 42 HB3 0.05 0.05 0.10 -0.04 3.20 3.36 2b4rR1 HIS 42 HD2 0.25 -0.05 0.10 -0.04 6.97 7.23 2b4rR1 HIS 42 HE1 0.07 0.04 0.03 -0.04 7.75 7.84 2b4rR1 LEU 43 H 0.08 0.76 -0.09 -0.55 8.37 8.57 2b4rR1 LEU 43 HA 0.08 0.02 0.38 -0.75 4.35 4.08 2b4rR1 LEU 43 HB2 -0.03 0.04 -0.09 -0.04 1.64 1.52 2b4rR1 LEU 43 HB3 -0.06 0.10 0.04 -0.04 1.64 1.67 2b4rR1 LEU 43 HG 0.08 -0.03 -0.06 -0.04 1.64 1.59 2b4rR1 LEU 43 HD13 -0.37 -0.01 -0.12 -0.04 0.93 0.39 2b4rR1 LEU 43 HD23 -0.25 0.01 -0.33 -0.04 0.89 0.28 2b4rR1 CYS 44 H 0.06 0.45 -0.33 -0.55 8.50 8.13 2b4rR1 CYS 44 HA -0.02 0.06 0.38 -0.75 4.58 4.25 2b4rR1 CYS 44 HB2 0.15 0.10 0.07 -0.04 2.97 3.25 2b4rR1 CYS 44 HB3 0.08 0.03 -0.09 -0.04 2.97 2.95 2b4rR1 TYR 45 H 0.28 0.29 -0.32 -0.55 8.29 7.99 2b4rR1 TYR 45 HA 0.13 0.05 0.55 -0.75 4.56 4.54 2b4rR1 TYR 45 HB2 0.15 -0.01 0.13 -0.04 3.06 3.29 2b4rR1 TYR 45 HB3 0.21 0.14 0.24 -0.04 2.98 3.53 2b4rR1 TYR 45 HD2 0.29 0.02 -0.01 -0.04 7.15 7.41 2b4rR1 TYR 45 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2b4rR1 LEU 46 H 0.20 0.45 -0.03 -0.55 8.37 8.44 2b4rR1 LEU 46 HA -0.15 0.05 0.45 -0.75 4.35 3.95 2b4rR1 LEU 46 HB2 0.05 0.09 0.11 -0.04 1.64 1.85 2b4rR1 LEU 46 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 2b4rR1 LEU 46 HG 0.28 0.03 0.05 -0.04 1.64 1.96 2b4rR1 LEU 46 HD13 -0.14 -0.02 -0.04 -0.04 0.93 0.69 2b4rR1 LEU 46 HD23 0.11 -0.02 0.02 -0.04 0.89 0.96 2b4rR1 LEU 47 H -0.01 0.25 -0.40 -0.55 8.37 7.66 2b4rR1 LEU 47 HA -0.08 0.07 0.58 -0.75 4.35 4.16 2b4rR1 LEU 47 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 2b4rR1 LEU 47 HB3 -0.17 0.05 0.05 -0.04 1.64 1.53 2b4rR1 LEU 47 HG -0.63 0.01 -0.18 -0.04 1.64 0.80 2b4rR1 LEU 47 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 2b4rR1 LEU 47 HD23 -0.63 -0.01 -0.11 -0.04 0.89 0.10 2b4rR1 LYS 48 H -0.12 0.37 -0.12 -0.55 8.42 8.00 2b4rR1 LYS 48 HA -0.13 0.01 0.51 -0.75 4.32 3.96 2b4rR1 LYS 48 HB2 -0.20 0.02 0.22 -0.04 1.87 1.87 2b4rR1 LYS 48 HB3 -0.27 0.06 0.28 -0.04 1.79 1.82 2b4rR1 LYS 48 HG2 -1.70 -0.04 -0.20 -0.04 1.46 -0.51 2b4rR1 LYS 48 HG3 -0.47 -0.03 0.10 -0.04 1.46 1.01 2b4rR1 LYS 48 HD2 -0.16 0.04 0.10 -0.04 1.69 1.62 2b4rR1 LYS 48 HD3 -0.21 -0.03 0.04 -0.04 1.68 1.43 2b4rR1 LYS 48 HE2 -0.37 -0.03 0.00 -0.04 2.99 2.55 2b4rR1 LYS 48 HE3 -0.17 0.01 0.04 -0.04 2.99 2.83 2b4rR1 TYR 49 H -0.15 0.51 -0.14 -0.55 8.29 7.95 2b4rR1 TYR 49 HA -0.05 0.08 0.84 -0.75 4.56 4.68 2b4rR1 TYR 49 HB2 -0.47 0.10 0.08 -0.04 3.06 2.72 2b4rR1 TYR 49 HB3 -0.15 -0.08 -0.09 -0.04 2.98 2.61 2b4rR1 TYR 49 HD2 -0.17 0.03 0.01 -0.04 7.15 6.98 2b4rR1 TYR 49 HE2 0.10 -0.02 -0.01 -0.04 6.85 6.88 2b4rR1 ASP 50 H 0.08 0.21 -0.12 -0.55 8.40 8.02 2b4rR1 ASP 50 HA 0.03 0.14 0.73 -0.75 4.63 4.77 2b4rR1 ASP 50 HB2 0.06 0.25 -0.22 -0.04 2.71 2.75 2b4rR1 ASP 50 HB3 0.05 0.04 -0.03 -0.04 2.70 2.71 2b4rR1 SER 51 H 0.02 0.20 0.08 -0.55 8.46 8.22 2b4rR1 SER 51 HA -0.01 0.12 0.28 -0.75 4.49 4.14 2b4rR1 SER 51 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 2b4rR1 SER 51 HB3 -0.01 0.03 0.06 -0.04 3.93 3.98 2b4rR1 VAL 52 H -0.01 -0.05 -0.31 -0.55 8.24 7.33 2b4rR1 VAL 52 HA -0.14 0.21 0.79 -0.75 4.13 4.24 2b4rR1 VAL 52 HB -0.11 -0.03 0.07 -0.04 2.12 2.01 2b4rR1 VAL 52 HG13 -0.52 -0.01 -0.14 -0.04 0.97 0.26 2b4rR1 VAL 52 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.78 2b4rR1 HIS 53 H 0.03 0.01 -0.03 -0.55 8.41 7.88 2b4rR1 HIS 53 HA -0.24 0.15 0.50 -0.75 4.63 4.29 2b4rR1 HIS 53 HB2 -0.10 0.09 0.01 -0.04 3.26 3.22 2b4rR1 HIS 53 HB3 -0.39 0.09 0.11 -0.04 3.20 2.96 2b4rR1 HIS 53 HD2 0.04 0.01 0.00 -0.04 6.97 6.97 2b4rR1 HIS 53 HE1 0.15 -0.21 0.05 -0.04 7.75 7.70 2b4rR1 GLY 54 H -0.06 0.06 -0.39 -0.55 8.43 7.49 2b4rR1 GLY 54 HA2 -0.04 -0.00 0.28 -0.51 4.01 3.74 2b4rR1 GLY 54 HA3 -0.10 0.11 0.39 -0.51 4.01 3.90 2b4rR1 GLN 55 H -0.02 0.03 0.14 -0.55 8.47 8.08 2b4rR1 GLN 55 HA 0.00 0.13 0.58 -0.75 4.36 4.32 2b4rR1 GLN 55 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.13 2b4rR1 GLN 55 HB3 -0.06 0.13 0.16 -0.04 2.02 2.22 2b4rR1 GLN 55 HG2 0.06 0.06 0.11 -0.04 2.40 2.58 2b4rR1 GLN 55 HG3 0.10 -0.13 0.08 -0.04 2.39 2.39 2b4rR1 GLN 55 HE21 0.20 -0.02 0.00 -0.04 6.97 7.11 2b4rR1 GLN 55 HE22 0.25 -0.04 0.00 -0.04 7.69 7.86 2b4rR1 PHE 56 H 0.07 0.45 0.32 -0.55 8.34 8.63 2b4rR1 PHE 56 HA -0.03 0.09 0.41 -0.75 4.62 4.33 2b4rR1 PHE 56 HB2 -0.08 0.25 0.18 -0.04 3.15 3.46 2b4rR1 PHE 56 HB3 -0.10 -0.01 0.14 -0.04 3.06 3.05 2b4rR1 PHE 56 HD2 -0.07 0.03 -0.12 -0.04 7.28 7.08 2b4rR1 PHE 56 HE2 -0.20 -0.04 -0.13 -0.04 7.38 6.97 2b4rR1 PHE 56 HZ -0.01 0.03 -0.08 -0.04 7.32 7.22 2b4rR1 PRO 57 HA -0.04 0.07 0.35 -0.51 4.44 4.31 2b4rR1 PRO 57 HB2 0.06 -0.02 0.21 -0.04 2.28 2.49 2b4rR1 PRO 57 HB3 -0.06 0.01 0.12 -0.04 2.02 2.06 2b4rR1 PRO 57 HG2 -0.26 0.03 -0.01 -0.04 2.03 1.74 2b4rR1 PRO 57 HG3 -0.12 0.03 0.06 -0.04 2.03 1.95 2b4rR1 PRO 57 HD2 -1.74 0.06 0.14 -0.04 3.68 2.10 2b4rR1 PRO 57 HD3 -0.40 0.18 0.19 -0.04 3.65 3.58 2b4rR1 CYS 58 H 0.13 0.61 -0.62 -0.55 8.50 8.07 2b4rR1 CYS 58 HA 0.10 0.02 0.57 -0.75 4.58 4.51 2b4rR1 CYS 58 HB2 -0.17 0.07 -0.60 -0.04 2.97 2.23 2b4rR1 CYS 58 HB3 0.15 0.01 -0.28 -0.04 2.97 2.81 2b4rR1 GLU 59 H 0.07 0.10 0.10 -0.55 8.60 8.32 2b4rR1 GLU 59 HA 0.01 0.06 0.55 -0.75 4.29 4.16 2b4rR1 GLU 59 HB2 0.02 0.01 0.08 -0.04 2.09 2.17 2b4rR1 GLU 59 HB3 0.04 -0.04 0.15 -0.04 1.99 2.11 2b4rR1 GLU 59 HG2 0.01 -0.04 -0.35 -0.04 2.34 1.92 2b4rR1 GLU 59 HG3 0.00 0.04 -0.18 -0.04 2.34 2.16 2b4rR1 VAL 60 H -0.04 0.16 0.21 -0.55 8.24 8.03 2b4rR1 VAL 60 HA -0.09 0.27 0.88 -0.75 4.13 4.43 2b4rR1 VAL 60 HB -0.12 -0.05 0.24 -0.04 2.12 2.15 2b4rR1 VAL 60 HG13 -0.15 -0.01 -0.07 -0.04 0.97 0.70 2b4rR1 VAL 60 HG23 -0.33 0.07 -0.12 -0.04 0.95 0.53 2b4rR1 THR 61 H -0.02 0.79 0.35 -0.55 8.28 8.85 2b4rR1 THR 61 HA -0.02 0.15 0.91 -0.75 4.39 4.68 2b4rR1 THR 61 HB -0.06 -0.01 0.04 -0.04 4.32 4.25 2b4rR1 THR 61 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.95 2b4rR1 HIS 62 H -0.21 0.23 0.21 -0.55 8.41 8.09 2b4rR1 HIS 62 HA 0.02 0.22 0.77 -0.75 4.63 4.88 2b4rR1 HIS 62 HB2 -0.01 0.14 0.06 -0.04 3.26 3.41 2b4rR1 HIS 62 HB3 -0.02 0.03 -0.06 -0.04 3.20 3.11 2b4rR1 HIS 62 HD2 0.01 0.08 -0.08 -0.04 6.97 6.93 2b4rR1 HIS 62 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 2b4rR1 ALA 63 H 0.14 0.48 0.16 -0.55 8.40 8.63 2b4rR1 ALA 63 HA 0.06 0.05 0.50 -0.75 4.34 4.20 2b4rR1 ALA 63 HB3 0.02 0.04 0.01 -0.04 1.41 1.44 2b4rR1 ASP 64 H 0.08 0.15 0.13 -0.55 8.40 8.21 2b4rR1 ASP 64 HA 0.06 0.02 0.37 -0.75 4.63 4.33 2b4rR1 ASP 64 HB2 0.27 0.13 0.08 -0.04 2.71 3.14 2b4rR1 ASP 64 HB3 0.12 0.03 0.23 -0.04 2.70 3.04 2b4rR1 GLY 65 H 0.05 -0.01 -0.27 -0.55 8.43 7.66 2b4rR1 GLY 65 HA2 -0.12 -0.08 0.25 -0.51 4.01 3.55 2b4rR1 GLY 65 HA3 -0.21 0.10 0.44 -0.51 4.01 3.83 2b4rR1 PHE 66 H 0.16 0.38 -0.33 -0.55 8.34 8.00 2b4rR1 PHE 66 HA -0.09 0.23 0.92 -0.75 4.62 4.93 2b4rR1 PHE 66 HB2 -0.01 0.06 0.01 -0.04 3.15 3.17 2b4rR1 PHE 66 HB3 -0.02 0.01 -0.09 -0.04 3.06 2.92 2b4rR1 PHE 66 HD2 -0.03 0.03 -0.31 -0.04 7.28 6.93 2b4rR1 PHE 66 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.26 2b4rR1 PHE 66 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 2b4rR1 LEU 67 H 0.08 0.86 0.29 -0.55 8.37 9.06 2b4rR1 LEU 67 HA 0.05 0.10 0.93 -0.75 4.35 4.67 2b4rR1 LEU 67 HB2 -0.11 -0.07 0.00 -0.04 1.64 1.42 2b4rR1 LEU 67 HB3 -0.02 0.02 0.12 -0.04 1.64 1.73 2b4rR1 LEU 67 HG -0.01 0.03 -0.38 -0.04 1.64 1.24 2b4rR1 LEU 67 HD13 -0.10 0.04 -0.07 -0.04 0.93 0.76 2b4rR1 LEU 67 HD23 -0.38 -0.01 -0.14 -0.04 0.89 0.32 2b4rR1 LEU 68 H 0.06 0.87 0.35 -0.55 8.37 9.10 2b4rR1 LEU 68 HA 0.05 0.38 0.86 -0.75 4.35 4.88 2b4rR1 LEU 68 HB2 0.02 -0.16 -0.02 -0.04 1.64 1.44 2b4rR1 LEU 68 HB3 0.02 0.17 -0.11 -0.04 1.64 1.69 2b4rR1 LEU 68 HG 0.06 -0.13 -0.26 -0.04 1.64 1.27 2b4rR1 LEU 68 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 2b4rR1 LEU 68 HD23 0.06 0.02 -0.38 -0.04 0.89 0.55 2b4rR1 ILE 69 H 0.08 0.67 0.05 -0.55 8.25 8.50 2b4rR1 ILE 69 HA 0.03 0.27 0.80 -0.75 4.18 4.52 2b4rR1 ILE 69 HB 0.16 0.00 0.17 -0.04 1.89 2.18 2b4rR1 ILE 69 HG12 0.15 -0.02 -0.35 -0.04 1.49 1.23 2b4rR1 ILE 69 HG13 0.39 0.01 -0.09 -0.04 1.21 1.48 2b4rR1 ILE 69 HG23 0.06 -0.00 -0.05 -0.04 0.93 0.90 2b4rR1 ILE 69 HD13 -0.21 0.03 -0.08 -0.04 0.88 0.58 2b4rR1 GLY 70 H 0.05 0.25 -0.10 -0.55 8.43 8.08 2b4rR1 GLY 70 HA2 0.05 0.00 0.29 -0.51 4.01 3.85 2b4rR1 GLY 70 HA3 0.09 0.05 0.64 -0.51 4.01 4.28 2b4rR1 GLU 71 H 0.07 0.19 0.19 -0.55 8.60 8.49 2b4rR1 GLU 71 HA 0.01 0.09 0.41 -0.75 4.29 4.05 2b4rR1 GLU 71 HB2 0.03 0.06 0.04 -0.04 2.09 2.18 2b4rR1 GLU 71 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 2b4rR1 GLU 71 HG2 0.04 -0.04 0.06 -0.04 2.34 2.35 2b4rR1 GLU 71 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2b4rR1 LYS 72 H 0.07 0.31 -0.30 -0.55 8.42 7.94 2b4rR1 LYS 72 HA 0.02 0.09 0.53 -0.75 4.32 4.21 2b4rR1 LYS 72 HB2 0.11 0.03 0.14 -0.04 1.87 2.11 2b4rR1 LYS 72 HB3 0.08 0.10 -0.07 -0.04 1.79 1.86 2b4rR1 LYS 72 HG2 0.11 0.03 0.05 -0.04 1.46 1.61 2b4rR1 LYS 72 HG3 0.07 0.07 -0.00 -0.04 1.46 1.56 2b4rR1 LYS 72 HD2 0.04 -0.08 -0.20 -0.04 1.69 1.41 2b4rR1 LYS 72 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.66 2b4rR1 LYS 72 HE2 0.03 0.05 -0.03 -0.04 2.99 3.01 2b4rR1 LYS 72 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 2b4rR1 LYS 73 H -0.06 0.18 0.20 -0.55 8.42 8.19 2b4rR1 LYS 73 HA -0.00 0.17 0.73 -0.75 4.32 4.47 2b4rR1 LYS 73 HB2 -0.35 -0.00 0.15 -0.04 1.87 1.62 2b4rR1 LYS 73 HB3 -0.75 -0.02 -0.06 -0.04 1.79 0.92 2b4rR1 LYS 73 HG2 -0.25 -0.04 -0.10 -0.04 1.46 1.04 2b4rR1 LYS 73 HG3 -0.15 0.06 -0.12 -0.04 1.46 1.21 2b4rR1 LYS 73 HD2 -0.23 -0.03 -0.03 -0.04 1.69 1.35 2b4rR1 LYS 73 HD3 -0.32 0.02 0.02 -0.04 1.68 1.36 2b4rR1 LYS 73 HE2 -1.69 0.02 -0.04 -0.04 2.99 1.25 2b4rR1 LYS 73 HE3 -0.83 -0.01 -0.05 -0.04 2.99 2.06 2b4rR1 VAL 74 H 0.14 0.75 0.29 -0.55 8.24 8.88 2b4rR1 VAL 74 HA 0.15 0.25 0.89 -0.75 4.13 4.67 2b4rR1 VAL 74 HB 0.11 -0.10 0.08 -0.04 2.12 2.16 2b4rR1 VAL 74 HG13 0.14 0.00 -0.39 -0.04 0.97 0.68 2b4rR1 VAL 74 HG23 0.25 0.06 -0.16 -0.04 0.95 1.06 2b4rR1 SER 75 H 0.13 0.53 0.23 -0.55 8.46 8.81 2b4rR1 SER 75 HA -0.24 0.07 0.62 -0.75 4.49 4.19 2b4rR1 SER 75 HB2 -0.01 0.04 0.23 -0.04 3.95 4.17 2b4rR1 SER 75 HB3 -0.60 -0.03 0.05 -0.04 3.93 3.31 2b4rR1 VAL 76 H -0.61 0.33 0.29 -0.55 8.24 7.70 2b4rR1 VAL 76 HA -0.35 0.17 1.01 -0.75 4.13 4.20 2b4rR1 VAL 76 HB -0.30 0.05 0.11 -0.04 2.12 1.94 2b4rR1 VAL 76 HG13 -0.21 -0.04 -0.14 -0.04 0.97 0.53 2b4rR1 VAL 76 HG23 -0.22 0.02 -0.22 -0.04 0.95 0.49 2b4rR1 PHE 77 H -0.17 0.71 0.40 -0.55 8.34 8.73 2b4rR1 PHE 77 HA -0.15 0.19 0.83 -0.75 4.62 4.74 2b4rR1 PHE 77 HB2 -0.24 -0.06 0.07 -0.04 3.15 2.89 2b4rR1 PHE 77 HB3 -0.20 -0.07 0.09 -0.04 3.06 2.84 2b4rR1 PHE 77 HD2 -0.25 0.01 -0.10 -0.04 7.28 6.89 2b4rR1 PHE 77 HE2 -0.14 0.01 -0.11 -0.04 7.38 7.11 2b4rR1 PHE 77 HZ -0.08 0.08 -0.07 -0.04 7.32 7.20 2b4rR1 ALA 78 H 0.04 0.22 -0.02 -0.55 8.40 8.09 2b4rR1 ALA 78 HA -0.03 0.04 0.36 -0.75 4.34 3.96 2b4rR1 ALA 78 HB3 -0.06 0.04 0.05 -0.04 1.41 1.40 2b4rR1 GLU 79 H -0.01 0.18 -0.15 -0.55 8.60 8.06 2b4rR1 GLU 79 HA -0.06 0.15 0.79 -0.75 4.29 4.42 2b4rR1 GLU 79 HB2 -0.12 -0.05 -0.13 -0.04 2.09 1.76 2b4rR1 GLU 79 HB3 -0.10 0.04 -0.16 -0.04 1.99 1.72 2b4rR1 GLU 79 HG2 -0.17 0.04 -0.37 -0.04 2.34 1.80 2b4rR1 GLU 79 HG3 -0.09 -0.07 -0.07 -0.04 2.34 2.07 2b4rR1 LYS 80 H -0.05 0.20 0.12 -0.55 8.42 8.13 2b4rR1 LYS 80 HA 0.06 0.07 0.50 -0.75 4.32 4.20 2b4rR1 LYS 80 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.93 2b4rR1 LYS 80 HB3 0.07 0.03 -0.04 -0.04 1.79 1.81 2b4rR1 LYS 80 HG2 -0.04 0.00 -0.00 -0.04 1.46 1.38 2b4rR1 LYS 80 HG3 -0.20 -0.02 -0.03 -0.04 1.46 1.17 2b4rR1 LYS 80 HD2 -0.06 0.02 0.02 -0.04 1.69 1.63 2b4rR1 LYS 80 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 2b4rR1 LYS 80 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 2b4rR1 LYS 80 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.94 2b4rR1 ASP 81 H -0.02 0.06 -0.05 -0.55 8.40 7.85 2b4rR1 ASP 81 HA -0.01 0.19 0.61 -0.75 4.63 4.67 2b4rR1 ASP 81 HB2 -0.01 0.04 0.08 -0.04 2.71 2.77 2b4rR1 ASP 81 HB3 -0.05 -0.01 0.13 -0.04 2.70 2.72 2b4rR1 PRO 82 HA -0.09 0.10 0.21 -0.51 4.44 4.14 2b4rR1 PRO 82 HB2 -0.74 0.03 -0.10 -0.04 2.28 1.43 2b4rR1 PRO 82 HB3 -0.43 0.01 0.03 -0.04 2.02 1.59 2b4rR1 PRO 82 HG2 -0.59 0.05 0.04 -0.04 2.03 1.48 2b4rR1 PRO 82 HG3 -1.78 0.02 0.04 -0.04 2.03 0.27 2b4rR1 PRO 82 HD2 -0.22 0.04 0.22 -0.04 3.68 3.69 2b4rR1 PRO 82 HD3 -0.23 0.38 0.27 -0.04 3.65 4.03 2b4rR1 SER 83 H -0.15 0.04 -0.37 -0.55 8.46 7.43 2b4rR1 SER 83 HA -0.07 0.38 0.54 -0.75 4.49 4.59 2b4rR1 SER 83 HB2 -0.06 0.07 0.05 -0.04 3.95 3.97 2b4rR1 SER 83 HB3 -0.09 -0.05 0.08 -0.04 3.93 3.83 2b4rR1 GLN 84 H -0.13 0.32 -0.32 -0.55 8.47 7.80 2b4rR1 GLN 84 HA -0.13 0.20 0.62 -0.75 4.36 4.29 2b4rR1 GLN 84 HB2 -0.12 0.03 0.03 -0.04 2.15 2.05 2b4rR1 GLN 84 HB3 -0.12 -0.00 0.11 -0.04 2.02 1.97 2b4rR1 GLN 84 HG2 -0.08 -0.11 -0.09 -0.04 2.40 2.09 2b4rR1 GLN 84 HG3 -0.07 -0.05 0.00 -0.04 2.39 2.24 2b4rR1 GLN 84 HE21 -0.06 0.02 -0.01 -0.04 6.97 6.88 2b4rR1 GLN 84 HE22 -0.07 -0.03 0.02 -0.04 7.69 7.57 2b4rR1 ILE 85 H -0.27 0.23 -0.47 -0.55 8.25 7.19 2b4rR1 ILE 85 HA -0.72 0.09 0.55 -0.75 4.18 3.34 2b4rR1 ILE 85 HB -0.91 0.10 0.08 -0.04 1.89 1.12 2b4rR1 ILE 85 HG12 -0.35 -0.09 -0.10 -0.04 1.49 0.90 2b4rR1 ILE 85 HG13 -0.24 -0.01 -0.10 -0.04 1.21 0.82 2b4rR1 ILE 85 HG23 -1.96 -0.02 -0.26 -0.04 0.93 -1.35 2b4rR1 ILE 85 HD13 0.13 0.02 -0.06 -0.04 0.88 0.92 2b4rR1 PRO 86 HA -0.24 0.24 0.48 -0.51 4.44 4.41 2b4rR1 PRO 86 HB2 -0.17 -0.04 0.16 -0.04 2.28 2.19 2b4rR1 PRO 86 HB3 -0.22 0.06 0.07 -0.04 2.02 1.89 2b4rR1 PRO 86 HG2 -0.74 0.01 0.07 -0.04 2.03 1.33 2b4rR1 PRO 86 HG3 -0.36 0.03 0.08 -0.04 2.03 1.75 2b4rR1 PRO 86 HD2 -1.91 -0.01 0.09 -0.04 3.68 1.81 2b4rR1 PRO 86 HD3 -0.67 0.31 0.28 -0.04 3.65 3.53 2b4rR1 TRP 87 H -0.18 0.53 0.06 -0.55 7.97 7.83 2b4rR1 TRP 87 HA -0.00 0.02 0.21 -0.75 4.62 4.10 2b4rR1 TRP 87 HB2 -0.00 -0.04 -0.17 -0.04 3.23 2.98 2b4rR1 TRP 87 HB3 0.01 -0.00 -0.18 -0.04 3.23 3.02 2b4rR1 TRP 87 HD1 0.06 0.18 0.08 -0.04 7.22 7.50 2b4rR1 TRP 87 HE1 0.55 -0.02 0.00 -0.04 10.20 10.69 2b4rR1 TRP 87 HE3 0.08 0.05 -0.16 -0.04 7.59 7.52 2b4rR1 TRP 87 HZ2 0.09 -0.06 -0.15 -0.04 7.44 7.27 2b4rR1 TRP 87 HZ3 0.14 0.03 -0.31 -0.04 7.13 6.95 2b4rR1 TRP 87 HH2 0.10 0.05 -0.44 -0.04 7.19 6.86 2b4rR1 GLY 88 H 0.19 0.54 0.07 -0.55 8.43 8.68 2b4rR1 GLY 88 HA2 0.12 0.13 0.21 -0.51 4.01 3.96 2b4rR1 GLY 88 HA3 0.09 0.10 0.31 -0.51 4.01 4.00 2b4rR1 LYS 89 H 0.05 0.13 -0.55 -0.55 8.42 7.49 2b4rR1 LYS 89 HA 0.05 0.05 0.53 -0.75 4.32 4.20 2b4rR1 LYS 89 HB2 0.02 0.21 0.05 -0.04 1.87 2.10 2b4rR1 LYS 89 HB3 0.08 -0.01 -0.03 -0.04 1.79 1.78 2b4rR1 LYS 89 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 2b4rR1 LYS 89 HG3 0.03 -0.01 0.05 -0.04 1.46 1.48 2b4rR1 LYS 89 HD2 0.02 -0.05 -0.12 -0.04 1.69 1.50 2b4rR1 LYS 89 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 2b4rR1 LYS 89 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2b4rR1 LYS 89 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2b4rR1 CYS 90 H 0.16 0.61 -0.14 -0.55 8.50 8.57 2b4rR1 CYS 90 HA 0.13 0.15 0.80 -0.75 4.58 4.91 2b4rR1 CYS 90 HB2 0.26 -0.03 -0.02 -0.04 2.97 3.14 2b4rR1 CYS 90 HB3 0.19 0.01 0.11 -0.04 2.97 3.24 2b4rR1 GLN 91 H 0.10 0.38 -0.52 -0.55 8.47 7.88 2b4rR1 GLN 91 HA 0.07 0.08 0.25 -0.75 4.36 4.01 2b4rR1 GLN 91 HB2 0.06 0.04 -0.34 -0.04 2.15 1.87 2b4rR1 GLN 91 HB3 0.05 -0.03 0.20 -0.04 2.02 2.19 2b4rR1 GLN 91 HG2 0.04 -0.05 -0.01 -0.04 2.40 2.34 2b4rR1 GLN 91 HG3 0.04 0.00 0.04 -0.04 2.39 2.43 2b4rR1 GLN 91 HE21 0.04 -0.04 0.03 -0.04 6.97 6.96 2b4rR1 GLN 91 HE22 0.04 -0.06 0.03 -0.04 7.69 7.66 2b4rR1 VAL 92 H 0.15 0.14 -0.46 -0.55 8.24 7.52 2b4rR1 VAL 92 HA 0.06 0.09 0.28 -0.75 4.13 3.81 2b4rR1 VAL 92 HB 0.17 -0.12 -0.19 -0.04 2.12 1.93 2b4rR1 VAL 92 HG13 -0.25 -0.03 -0.38 -0.04 0.97 0.26 2b4rR1 VAL 92 HG23 0.38 0.01 -0.22 -0.04 0.95 1.07 2b4rR1 ASP 93 H -0.01 0.48 0.41 -0.55 8.40 8.73 2b4rR1 ASP 93 HA -0.02 0.08 0.66 -0.75 4.63 4.60 2b4rR1 ASP 93 HB2 -0.03 -0.02 0.28 -0.04 2.71 2.90 2b4rR1 ASP 93 HB3 -0.03 0.02 0.08 -0.04 2.70 2.72 2b4rR1 VAL 94 H -0.09 0.43 0.23 -0.55 8.24 8.27 2b4rR1 VAL 94 HA -0.14 0.30 0.89 -0.75 4.13 4.42 2b4rR1 VAL 94 HB -0.11 -0.08 -0.07 -0.04 2.12 1.82 2b4rR1 VAL 94 HG13 -0.12 -0.02 -0.32 -0.04 0.97 0.48 2b4rR1 VAL 94 HG23 -0.09 0.04 -0.20 -0.04 0.95 0.67 2b4rR1 VAL 95 H -0.28 0.67 0.30 -0.55 8.24 8.38 2b4rR1 VAL 95 HA -0.56 0.16 0.98 -0.75 4.13 3.96 2b4rR1 VAL 95 HB -0.61 0.03 0.15 -0.04 2.12 1.65 2b4rR1 VAL 95 HG13 -1.03 -0.05 -0.31 -0.04 0.97 -0.45 2b4rR1 VAL 95 HG23 -1.55 0.01 -0.15 -0.04 0.95 -0.79 2b4rR1 CYS 96 H -0.19 0.94 0.33 -0.55 8.50 9.03 2b4rR1 CYS 96 HA -0.07 0.13 0.82 -0.75 4.58 4.71 2b4rR1 CYS 96 HB2 -0.03 0.05 0.05 -0.04 2.97 3.00 2b4rR1 CYS 96 HB3 -0.00 0.10 0.29 -0.04 2.97 3.31 2b4rR1 GLU 97 H -0.01 0.88 0.33 -0.55 8.60 9.25 2b4rR1 GLU 97 HA 0.09 0.07 0.71 -0.75 4.29 4.40 2b4rR1 GLU 97 HB2 0.03 0.08 0.03 -0.04 2.09 2.18 2b4rR1 GLU 97 HB3 0.09 0.07 0.20 -0.04 1.99 2.31 2b4rR1 GLU 97 HG2 0.31 0.11 0.06 -0.04 2.34 2.79 2b4rR1 GLU 97 HG3 0.22 -0.15 0.04 -0.04 2.34 2.40 2b4rR1 SER 98 H 0.16 0.90 0.42 -0.55 8.46 9.39 2b4rR1 SER 98 HA 0.11 0.09 0.88 -0.75 4.49 4.82 2b4rR1 SER 98 HB2 0.11 -0.22 0.22 -0.04 3.95 4.02 2b4rR1 SER 98 HB3 0.12 0.02 -0.10 -0.04 3.93 3.93 2b4rR1 THR 99 H 0.19 0.08 -0.02 -0.55 8.28 7.97 2b4rR1 THR 99 HA 0.12 0.14 0.83 -0.75 4.39 4.72 2b4rR1 THR 99 HB 0.10 0.07 0.04 -0.04 4.32 4.48 2b4rR1 THR 99 HG23 0.35 0.05 -0.20 -0.04 1.22 1.38 2b4rR1 GLY 100 H 0.07 0.07 -0.04 -0.55 8.43 7.98 2b4rR1 GLY 100 HA2 0.01 0.05 0.22 -0.51 4.01 3.79 2b4rR1 GLY 100 HA3 -0.01 0.18 0.46 -0.51 4.01 4.13 2b4rR1 VAL 101 H -0.17 -0.04 -0.26 -0.55 8.24 7.22 2b4rR1 VAL 101 HA -0.15 0.26 0.89 -0.75 4.13 4.37 2b4rR1 VAL 101 HB -0.30 0.03 0.12 -0.04 2.12 1.92 2b4rR1 VAL 101 HG13 -0.13 0.06 -0.25 -0.04 0.97 0.60 2b4rR1 VAL 101 HG23 -0.92 -0.01 -0.16 -0.04 0.95 -0.18 2b4rR1 PHE 102 H -0.01 0.02 -0.13 -0.55 8.34 7.67 2b4rR1 PHE 102 HA 0.05 0.21 0.67 -0.75 4.62 4.80 2b4rR1 PHE 102 HB2 0.13 -0.02 0.10 -0.04 3.15 3.32 2b4rR1 PHE 102 HB3 0.07 0.01 -0.06 -0.04 3.06 3.03 2b4rR1 PHE 102 HD2 0.11 -0.05 -0.02 -0.04 7.28 7.28 2b4rR1 PHE 102 HE2 0.09 0.01 -0.03 -0.04 7.38 7.42 2b4rR1 PHE 102 HZ 0.08 0.19 0.04 -0.04 7.32 7.59 2b4rR1 LEU 103 H 0.08 0.25 -0.25 -0.55 8.37 7.91 2b4rR1 LEU 103 HA 0.10 0.23 0.52 -0.75 4.35 4.44 2b4rR1 LEU 103 HB2 0.03 0.04 0.05 -0.04 1.64 1.73 2b4rR1 LEU 103 HB3 0.04 0.06 0.14 -0.04 1.64 1.85 2b4rR1 LEU 103 HG 0.04 -0.24 -0.36 -0.04 1.64 1.04 2b4rR1 LEU 103 HD13 0.01 0.07 -0.09 -0.04 0.93 0.88 2b4rR1 LEU 103 HD23 0.08 0.05 -0.23 -0.04 0.89 0.75 2b4rR1 THR 104 H 0.12 0.41 -0.35 -0.55 8.28 7.91 2b4rR1 THR 104 HA 0.05 0.09 0.74 -0.75 4.39 4.52 2b4rR1 THR 104 HB 0.08 -0.01 -0.12 -0.04 4.32 4.24 2b4rR1 THR 104 HG23 0.05 -0.07 -0.08 -0.04 1.22 1.08 2b4rR1 LYS 105 H 0.05 0.18 0.11 -0.55 8.42 8.21 2b4rR1 LYS 105 HA 0.06 0.15 0.40 -0.75 4.32 4.18 2b4rR1 LYS 105 HB2 0.04 -0.00 0.09 -0.04 1.87 1.96 2b4rR1 LYS 105 HB3 0.03 -0.00 0.07 -0.04 1.79 1.85 2b4rR1 LYS 105 HG2 0.04 0.02 -0.07 -0.04 1.46 1.41 2b4rR1 LYS 105 HG3 0.05 0.05 0.03 -0.04 1.46 1.55 2b4rR1 LYS 105 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 2b4rR1 LYS 105 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2b4rR1 LYS 105 HE2 0.04 0.06 0.05 -0.04 2.99 3.09 2b4rR1 LYS 105 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 2b4rR1 GLU 106 H 0.04 0.06 -0.08 -0.55 8.60 8.07 2b4rR1 GLU 106 HA 0.02 0.16 0.36 -0.75 4.29 4.08 2b4rR1 GLU 106 HB2 0.03 0.03 0.07 -0.04 2.09 2.17 2b4rR1 GLU 106 HB3 0.04 -0.08 0.01 -0.04 1.99 1.92 2b4rR1 GLU 106 HG2 0.02 0.02 -0.04 -0.04 2.34 2.30 2b4rR1 GLU 106 HG3 0.02 0.02 -0.19 -0.04 2.34 2.15 2b4rR1 LEU 107 H 0.07 -0.05 -0.47 -0.55 8.37 7.37 2b4rR1 LEU 107 HA 0.02 0.14 0.41 -0.75 4.35 4.17 2b4rR1 LEU 107 HB2 0.16 -0.12 -0.01 -0.04 1.64 1.64 2b4rR1 LEU 107 HB3 0.30 0.03 -0.02 -0.04 1.64 1.92 2b4rR1 LEU 107 HG 0.10 -0.07 -0.07 -0.04 1.64 1.56 2b4rR1 LEU 107 HD13 0.17 0.03 -0.02 -0.04 0.93 1.06 2b4rR1 LEU 107 HD23 0.17 0.03 -0.02 -0.04 0.89 1.03 2b4rR1 ALA 108 H 0.09 0.65 0.06 -0.55 8.40 8.66 2b4rR1 ALA 108 HA 0.11 0.01 0.50 -0.75 4.34 4.20 2b4rR1 ALA 108 HB3 0.13 0.03 0.08 -0.04 1.41 1.61 2b4rR1 SER 109 H 0.03 0.45 -0.44 -0.55 8.46 7.95 2b4rR1 SER 109 HA 0.05 0.06 0.33 -0.75 4.49 4.17 2b4rR1 SER 109 HB2 0.02 -0.02 0.10 -0.04 3.95 4.01 2b4rR1 SER 109 HB3 0.03 0.05 0.07 -0.04 3.93 4.04 2b4rR1 SER 110 H -0.11 0.42 -0.58 -0.55 8.46 7.64 2b4rR1 SER 110 HA -0.06 0.07 0.56 -0.75 4.49 4.31 2b4rR1 SER 110 HB2 -0.19 -0.15 -0.09 -0.04 3.95 3.48 2b4rR1 SER 110 HB3 -0.14 0.02 0.08 -0.04 3.93 3.85 2b4rR1 HIS 111 H -0.16 0.43 -0.18 -0.55 8.41 7.96 2b4rR1 HIS 111 HA 0.33 0.14 0.48 -0.75 4.63 4.82 2b4rR1 HIS 111 HB2 -0.03 0.15 0.02 -0.04 3.26 3.37 2b4rR1 HIS 111 HB3 -0.16 -0.03 -0.06 -0.04 3.20 2.91 2b4rR1 HIS 111 HD2 0.01 0.08 0.13 -0.04 6.97 7.13 2b4rR1 HIS 111 HE1 0.31 -0.06 -0.03 -0.04 7.75 7.93 2b4rR1 LEU 112 H 0.09 0.15 -0.42 -0.55 8.37 7.65 2b4rR1 LEU 112 HA 0.07 0.40 0.40 -0.75 4.35 4.47 2b4rR1 LEU 112 HB2 0.04 0.10 0.11 -0.04 1.64 1.85 2b4rR1 LEU 112 HB3 0.04 0.05 0.03 -0.04 1.64 1.71 2b4rR1 LEU 112 HG 0.06 -0.15 -0.02 -0.04 1.64 1.49 2b4rR1 LEU 112 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2b4rR1 LEU 112 HD23 0.03 0.04 -0.28 -0.04 0.89 0.64 2b4rR1 LYS 113 H 0.04 0.23 -0.20 -0.55 8.42 7.93 2b4rR1 LYS 113 HA 0.03 0.06 0.41 -0.75 4.32 4.06 2b4rR1 LYS 113 HB2 -0.00 0.10 0.13 -0.04 1.87 2.06 2b4rR1 LYS 113 HB3 -0.00 -0.03 0.08 -0.04 1.79 1.80 2b4rR1 LYS 113 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 2b4rR1 LYS 113 HG3 0.01 0.10 0.10 -0.04 1.46 1.62 2b4rR1 LYS 113 HD2 -0.03 -0.04 0.08 -0.04 1.69 1.66 2b4rR1 LYS 113 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 2b4rR1 LYS 113 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2b4rR1 LYS 113 HE3 -0.01 0.09 -0.16 -0.04 2.99 2.88 2b4rR1 GLY 114 H 0.12 0.22 -0.40 -0.55 8.43 7.82 2b4rR1 GLY 114 HA2 -0.00 0.10 0.62 -0.51 4.01 4.22 2b4rR1 GLY 114 HA3 0.09 0.12 0.38 -0.51 4.01 4.09 2b4rR1 GLY 115 H 0.13 0.47 -0.38 -0.55 8.43 8.10 2b4rR1 GLY 115 HA2 0.07 0.12 0.22 -0.51 4.01 3.91 2b4rR1 GLY 115 HA3 0.10 -0.08 0.67 -0.51 4.01 4.20 2b4rR1 ALA 116 H 0.24 0.23 -0.04 -0.55 8.40 8.28 2b4rR1 ALA 116 HA 0.03 0.26 0.48 -0.75 4.34 4.36 2b4rR1 ALA 116 HB3 -0.24 -0.04 -0.19 -0.04 1.41 0.91 2b4rR1 LYS 117 H -0.02 0.41 0.21 -0.55 8.42 8.46 2b4rR1 LYS 117 HA 0.01 0.02 0.39 -0.75 4.32 3.98 2b4rR1 LYS 117 HB2 -0.01 0.17 0.20 -0.04 1.87 2.19 2b4rR1 LYS 117 HB3 0.00 -0.08 0.11 -0.04 1.79 1.79 2b4rR1 LYS 117 HG2 0.00 0.19 0.28 -0.04 1.46 1.89 2b4rR1 LYS 117 HG3 -0.00 -0.06 0.16 -0.04 1.46 1.52 2b4rR1 LYS 117 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 2b4rR1 LYS 117 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 2b4rR1 LYS 117 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 2b4rR1 LYS 117 HE3 0.02 -0.06 0.00 -0.04 2.99 2.91 2b4rR1 LYS 118 H -0.07 0.33 0.17 -0.55 8.42 8.29 2b4rR1 LYS 118 HA -0.00 0.19 0.88 -0.75 4.32 4.63 2b4rR1 LYS 118 HB2 -0.04 -0.06 -0.02 -0.04 1.87 1.71 2b4rR1 LYS 118 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 2b4rR1 LYS 118 HG2 0.04 0.02 -0.04 -0.04 1.46 1.44 2b4rR1 LYS 118 HG3 0.01 -0.12 -0.50 -0.04 1.46 0.80 2b4rR1 LYS 118 HD2 0.01 -0.04 -0.16 -0.04 1.69 1.46 2b4rR1 LYS 118 HD3 0.09 -0.01 -0.08 -0.04 1.68 1.64 2b4rR1 LYS 118 HE2 0.09 0.03 -0.06 -0.04 2.99 3.02 2b4rR1 LYS 118 HE3 0.04 -0.12 -0.01 -0.04 2.99 2.86 2b4rR1 VAL 119 H -0.00 0.85 0.44 -0.55 8.24 8.98 2b4rR1 VAL 119 HA -0.13 0.13 1.05 -0.75 4.13 4.42 2b4rR1 VAL 119 HB 0.04 -0.07 0.07 -0.04 2.12 2.11 2b4rR1 VAL 119 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 2b4rR1 VAL 119 HG23 -0.01 0.04 -0.27 -0.04 0.95 0.67 2b4rR1 ILE 120 H -0.08 0.64 0.33 -0.55 8.25 8.60 2b4rR1 ILE 120 HA 0.02 0.30 0.90 -0.75 4.18 4.64 2b4rR1 ILE 120 HB -0.05 -0.08 0.09 -0.04 1.89 1.81 2b4rR1 ILE 120 HG12 -0.06 0.08 -0.20 -0.04 1.49 1.27 2b4rR1 ILE 120 HG13 -0.08 -0.04 -0.36 -0.04 1.21 0.69 2b4rR1 ILE 120 HG23 -0.01 -0.00 -0.27 -0.04 0.93 0.60 2b4rR1 ILE 120 HD13 -0.10 0.01 -0.23 -0.04 0.88 0.52 2b4rR1 MET 121 H 0.06 0.79 0.38 -0.55 8.47 9.15 2b4rR1 MET 121 HA 0.09 0.07 0.82 -0.75 4.52 4.75 2b4rR1 MET 121 HB2 0.08 -0.01 0.26 -0.04 2.15 2.43 2b4rR1 MET 121 HB3 0.09 -0.01 0.01 -0.04 2.03 2.08 2b4rR1 MET 121 HG2 0.11 0.02 0.03 -0.04 2.63 2.76 2b4rR1 MET 121 HG3 0.09 0.09 -0.03 -0.04 2.56 2.67 2b4rR1 MET 121 HE3 0.09 -0.01 -0.34 -0.04 2.10 1.80 2b4rR1 SER 122 H 0.11 0.59 0.25 -0.55 8.46 8.86 2b4rR1 SER 122 HA 0.25 0.13 0.49 -0.75 4.49 4.61 2b4rR1 SER 122 HB2 0.30 -0.02 0.09 -0.04 3.95 4.28 2b4rR1 SER 122 HB3 0.14 0.01 -0.10 -0.04 3.93 3.93 2b4rR1 ALA 123 H 0.13 0.44 -0.70 -0.55 8.40 7.72 2b4rR1 ALA 123 HA 0.02 0.09 0.44 -0.75 4.34 4.13 2b4rR1 ALA 123 HB3 0.02 0.01 -0.16 -0.04 1.41 1.24 2b4rR1 PRO 124 HA 0.03 0.09 0.58 -0.51 4.44 4.64 2b4rR1 PRO 124 HB2 0.00 0.21 -0.05 -0.04 2.28 2.41 2b4rR1 PRO 124 HB3 0.01 -0.08 0.04 -0.04 2.02 1.95 2b4rR1 PRO 124 HG2 -0.01 0.09 -0.02 -0.04 2.03 2.05 2b4rR1 PRO 124 HG3 -0.01 -0.10 -0.02 -0.04 2.03 1.86 2b4rR1 PRO 124 HD2 -0.01 0.11 0.12 -0.04 3.68 3.85 2b4rR1 PRO 124 HD3 -0.00 0.03 -0.19 -0.04 3.65 3.45 2b4rR1 PRO 125 HA 0.04 0.08 0.52 -0.51 4.44 4.56 2b4rR1 PRO 125 HB2 0.03 -0.22 -0.04 -0.04 2.28 2.01 2b4rR1 PRO 125 HB3 0.04 -0.01 -0.04 -0.04 2.02 1.97 2b4rR1 PRO 125 HG2 0.01 0.25 0.04 -0.04 2.03 2.29 2b4rR1 PRO 125 HG3 0.01 0.24 0.01 -0.04 2.03 2.25 2b4rR1 PRO 125 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 2b4rR1 PRO 125 HD3 0.02 0.08 0.18 -0.04 3.65 3.89 2b4rR1 LYS 126 H 0.03 0.62 0.34 -0.55 8.42 8.85 2b4rR1 LYS 126 HA 0.01 0.13 0.72 -0.75 4.32 4.42 2b4rR1 LYS 126 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 2b4rR1 LYS 126 HB3 0.01 -0.00 0.07 -0.04 1.79 1.82 2b4rR1 LYS 126 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 2b4rR1 LYS 126 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 2b4rR1 LYS 126 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 2b4rR1 LYS 126 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2b4rR1 LYS 126 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2b4rR1 LYS 126 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2b4rR1 ASP 127 H 0.02 -0.02 -0.00 -0.55 8.40 7.85 2b4rR1 ASP 127 HA 0.01 0.28 0.79 -0.75 4.63 4.96 2b4rR1 ASP 127 HB2 0.02 0.02 0.19 -0.04 2.71 2.90 2b4rR1 ASP 127 HB3 0.02 0.02 0.03 -0.04 2.70 2.74 2b4rR1 ASP 128 H 0.01 0.10 0.07 -0.55 8.40 8.04 2b4rR1 ASP 128 HA -0.00 0.24 0.55 -0.75 4.63 4.66 2b4rR1 ASP 128 HB2 0.00 -0.04 0.07 -0.04 2.71 2.71 2b4rR1 ASP 128 HB3 0.01 -0.00 0.14 -0.04 2.70 2.81 2b4rR1 THR 129 H 0.02 0.04 -0.47 -0.55 8.28 7.32 2b4rR1 THR 129 HA 0.03 0.14 0.43 -0.75 4.39 4.24 2b4rR1 THR 129 HB 0.04 -0.03 -0.09 -0.04 4.32 4.20 2b4rR1 THR 129 HG23 0.07 0.06 -0.26 -0.04 1.22 1.05 2b4rR1 PRO 130 HA -0.11 0.05 0.41 -0.51 4.44 4.28 2b4rR1 PRO 130 HB2 0.22 -0.01 0.12 -0.04 2.28 2.57 2b4rR1 PRO 130 HB3 -0.05 0.09 0.09 -0.04 2.02 2.11 2b4rR1 PRO 130 HG2 0.14 0.05 0.16 -0.04 2.03 2.34 2b4rR1 PRO 130 HG3 0.05 0.06 0.15 -0.04 2.03 2.24 2b4rR1 PRO 130 HD2 0.09 0.26 0.31 -0.04 3.68 4.29 2b4rR1 PRO 130 HD3 0.04 0.09 0.30 -0.04 3.65 4.04 2b4rR1 ILE 131 H -0.20 0.16 0.21 -0.55 8.25 7.87 2b4rR1 ILE 131 HA -0.05 0.13 0.88 -0.75 4.18 4.39 2b4rR1 ILE 131 HB -0.11 0.02 0.05 -0.04 1.89 1.80 2b4rR1 ILE 131 HG12 -0.01 -0.14 0.02 -0.04 1.49 1.32 2b4rR1 ILE 131 HG13 -0.04 0.23 -0.04 -0.04 1.21 1.32 2b4rR1 ILE 131 HG23 -0.02 -0.04 -0.26 -0.04 0.93 0.56 2b4rR1 ILE 131 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.82 2b4rR1 TYR 132 H 0.07 0.69 0.26 -0.55 8.29 8.75 2b4rR1 TYR 132 HA 0.02 0.13 0.66 -0.75 4.56 4.62 2b4rR1 TYR 132 HB2 -0.01 0.04 -0.02 -0.04 3.06 3.04 2b4rR1 TYR 132 HB3 -0.00 -0.09 -0.15 -0.04 2.98 2.70 2b4rR1 TYR 132 HD2 0.07 -0.00 -0.21 -0.04 7.15 6.96 2b4rR1 TYR 132 HE2 0.14 0.01 -0.14 -0.04 6.85 6.82 2b4rR1 VAL 133 H 0.10 0.17 -0.03 -0.55 8.24 7.94 2b4rR1 VAL 133 HA -0.01 0.22 0.80 -0.75 4.13 4.39 2b4rR1 VAL 133 HB 0.01 -0.05 -0.01 -0.04 2.12 2.03 2b4rR1 VAL 133 HG13 -0.02 0.04 -0.17 -0.04 0.97 0.78 2b4rR1 VAL 133 HG23 0.01 0.01 -0.35 -0.04 0.95 0.57 2b4rR1 MET 134 H -0.11 0.22 0.05 -0.55 8.47 8.09 2b4rR1 MET 134 HA -0.35 -0.05 0.42 -0.75 4.52 3.78 2b4rR1 MET 134 HB2 -0.20 0.03 0.09 -0.04 2.15 2.03 2b4rR1 MET 134 HB3 -0.37 0.08 -0.01 -0.04 2.03 1.70 2b4rR1 MET 134 HG2 -0.20 -0.02 0.01 -0.04 2.63 2.38 2b4rR1 MET 134 HG3 -0.24 0.06 0.01 -0.04 2.56 2.34 2b4rR1 MET 134 HE3 -0.68 0.02 -0.06 -0.04 2.10 1.34 2b4rR1 GLY 135 H -0.30 0.10 0.17 -0.55 8.43 7.85 2b4rR1 GLY 135 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 2b4rR1 GLY 135 HA3 -0.03 0.15 0.61 -0.51 4.01 4.22 2b4rR1 ILE 136 H 0.08 0.18 -0.17 -0.55 8.25 7.79 2b4rR1 ILE 136 HA 0.04 0.24 0.87 -0.75 4.18 4.57 2b4rR1 ILE 136 HB 0.02 0.03 -0.09 -0.04 1.89 1.81 2b4rR1 ILE 136 HG12 -0.00 -0.12 -0.32 -0.04 1.49 1.01 2b4rR1 ILE 136 HG13 0.01 0.04 -0.18 -0.04 1.21 1.04 2b4rR1 ILE 136 HG23 0.02 -0.01 -0.27 -0.04 0.93 0.63 2b4rR1 ILE 136 HD13 -0.00 0.08 -0.48 -0.04 0.88 0.43 2b4rR1 ASN 137 H 0.11 0.29 0.23 -0.55 8.53 8.61 2b4rR1 ASN 137 HA 0.07 0.21 0.71 -0.75 4.76 5.00 2b4rR1 ASN 137 HB2 0.09 0.03 0.23 -0.04 2.88 3.20 2b4rR1 ASN 137 HB3 0.05 0.25 -0.09 -0.04 2.79 2.96 2b4rR1 ASN 137 HD21 -0.23 0.30 0.16 -0.04 7.03 7.22 2b4rR1 ASN 137 HD22 -0.02 0.05 0.09 -0.04 7.74 7.82 2b4rR1 HIS 138 H 0.16 0.07 0.09 -0.55 8.41 8.18 2b4rR1 HIS 138 HA -0.05 0.12 0.29 -0.75 4.63 4.23 2b4rR1 HIS 138 HB2 -0.57 0.12 -0.02 -0.04 3.26 2.75 2b4rR1 HIS 138 HB3 -0.22 -0.08 -0.13 -0.04 3.20 2.72 2b4rR1 HIS 138 HD2 -1.46 0.09 -0.16 -0.04 6.97 5.40 2b4rR1 HIS 138 HE1 -0.28 0.12 0.00 -0.04 7.75 7.55 2b4rR1 HIS 139 H -0.59 0.04 -0.22 -0.55 8.41 7.10 2b4rR1 HIS 139 HA -0.15 0.15 0.39 -0.75 4.63 4.26 2b4rR1 HIS 139 HB2 -0.20 -0.02 -0.03 -0.04 3.26 2.98 2b4rR1 HIS 139 HB3 -0.10 0.06 0.02 -0.04 3.20 3.13 2b4rR1 HIS 139 HD2 -0.20 0.01 -0.05 -0.04 6.97 6.69 2b4rR1 HIS 139 HE1 0.08 0.03 -0.02 -0.04 7.75 7.80 2b4rR1 GLN 140 H 0.07 0.17 -0.52 -0.55 8.47 7.65 2b4rR1 GLN 140 HA 0.07 0.10 0.54 -0.75 4.36 4.32 2b4rR1 GLN 140 HB2 0.25 0.16 0.04 -0.04 2.15 2.56 2b4rR1 GLN 140 HB3 0.13 -0.04 0.08 -0.04 2.02 2.14 2b4rR1 GLN 140 HG2 0.06 -0.01 -0.04 -0.04 2.40 2.37 2b4rR1 GLN 140 HG3 0.08 -0.10 -0.03 -0.04 2.39 2.30 2b4rR1 GLN 140 HE21 0.03 -0.01 0.03 -0.04 6.97 6.97 2b4rR1 GLN 140 HE22 0.03 -0.02 0.00 -0.04 7.69 7.66 2b4rR1 TYR 141 H 0.03 0.26 -0.31 -0.55 8.29 7.72 2b4rR1 TYR 141 HA -0.24 -0.06 0.47 -0.75 4.56 3.98 2b4rR1 TYR 141 HB2 -0.98 -0.10 0.05 -0.04 3.06 2.00 2b4rR1 TYR 141 HB3 -0.08 0.16 0.04 -0.04 2.98 3.06 2b4rR1 TYR 141 HD2 -0.26 -0.05 -0.19 -0.04 7.15 6.61 2b4rR1 TYR 141 HE2 -0.07 0.08 -0.12 -0.04 6.85 6.70 2b4rR1 ASP 142 H -0.55 0.09 0.20 -0.55 8.40 7.59 2b4rR1 ASP 142 HA -0.30 0.22 0.88 -0.75 4.63 4.67 2b4rR1 ASP 142 HB2 -0.13 0.13 0.06 -0.04 2.71 2.72 2b4rR1 ASP 142 HB3 -0.21 -0.05 0.15 -0.04 2.70 2.54 2b4rR1 THR 143 H -0.22 0.18 0.12 -0.55 8.28 7.81 2b4rR1 THR 143 HA -0.08 0.20 0.20 -0.75 4.39 3.96 2b4rR1 THR 143 HB -0.04 0.03 0.11 -0.04 4.32 4.38 2b4rR1 THR 143 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.03 2b4rR1 LYS 144 H -0.16 -0.03 -0.45 -0.55 8.42 7.22 2b4rR1 LYS 144 HA -0.03 0.20 0.66 -0.75 4.32 4.40 2b4rR1 LYS 144 HB2 -0.05 -0.03 0.03 -0.04 1.87 1.77 2b4rR1 LYS 144 HB3 -0.06 -0.03 -0.04 -0.04 1.79 1.63 2b4rR1 LYS 144 HG2 -0.02 0.07 0.09 -0.04 1.46 1.56 2b4rR1 LYS 144 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 2b4rR1 LYS 144 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.64 2b4rR1 LYS 144 HD3 -0.01 0.03 0.13 -0.04 1.68 1.79 2b4rR1 LYS 144 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 2b4rR1 LYS 144 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2b4rR1 GLN 145 H -0.23 0.64 -0.12 -0.55 8.47 8.21 2b4rR1 GLN 145 HA 0.02 -0.03 0.79 -0.75 4.36 4.39 2b4rR1 GLN 145 HB2 -0.14 0.16 0.20 -0.04 2.15 2.33 2b4rR1 GLN 145 HB3 0.16 -0.01 0.02 -0.04 2.02 2.15 2b4rR1 GLN 145 HG2 0.03 -0.02 0.08 -0.04 2.40 2.45 2b4rR1 GLN 145 HG3 -0.10 -0.06 0.06 -0.04 2.39 2.24 2b4rR1 GLN 145 HE21 0.28 0.03 0.04 -0.04 6.97 7.28 2b4rR1 GLN 145 HE22 0.12 -0.01 0.07 -0.04 7.69 7.83 2b4rR1 LEU 146 H 0.05 0.09 0.17 -0.55 8.37 8.14 2b4rR1 LEU 146 HA 0.08 0.25 0.48 -0.75 4.35 4.40 2b4rR1 LEU 146 HB2 0.04 -0.13 0.12 -0.04 1.64 1.63 2b4rR1 LEU 146 HB3 0.04 0.10 0.16 -0.04 1.64 1.89 2b4rR1 LEU 146 HG 0.03 0.09 0.02 -0.04 1.64 1.74 2b4rR1 LEU 146 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 2b4rR1 LEU 146 HD23 0.03 0.08 -0.05 -0.04 0.89 0.90 2b4rR1 ILE 147 H 0.09 0.08 0.02 -0.55 8.25 7.89 2b4rR1 ILE 147 HA 0.06 0.28 1.04 -0.75 4.18 4.81 2b4rR1 ILE 147 HB 0.07 -0.07 0.10 -0.04 1.89 1.94 2b4rR1 ILE 147 HG12 0.06 0.08 -0.18 -0.04 1.49 1.40 2b4rR1 ILE 147 HG13 0.05 -0.04 -0.34 -0.04 1.21 0.84 2b4rR1 ILE 147 HG23 0.07 -0.03 -0.17 -0.04 0.93 0.76 2b4rR1 ILE 147 HD13 0.05 -0.04 -0.07 -0.04 0.88 0.78 2b4rR1 VAL 148 H 0.08 0.62 0.31 -0.55 8.24 8.70 2b4rR1 VAL 148 HA 0.14 0.17 0.82 -0.75 4.13 4.51 2b4rR1 VAL 148 HB 0.36 0.10 0.08 -0.04 2.12 2.62 2b4rR1 VAL 148 HG13 0.35 -0.00 -0.30 -0.04 0.97 0.97 2b4rR1 VAL 148 HG23 0.06 0.00 -0.18 -0.04 0.95 0.79 2b4rR1 SER 149 H 0.10 0.90 0.35 -0.55 8.46 9.26 2b4rR1 SER 149 HA 0.07 0.11 1.05 -0.75 4.49 4.97 2b4rR1 SER 149 HB2 0.05 -0.05 0.00 -0.04 3.95 3.91 2b4rR1 SER 149 HB3 0.03 0.06 0.08 -0.04 3.93 4.06 2b4rR1 ASN 150 H 0.09 0.61 0.23 -0.55 8.53 8.91 2b4rR1 ASN 150 HA 0.03 0.33 0.88 -0.75 4.76 5.25 2b4rR1 ASN 150 HB2 -0.05 -0.02 -0.01 -0.04 2.88 2.75 2b4rR1 ASN 150 HB3 -0.02 0.02 0.03 -0.04 2.79 2.77 2b4rR1 ASN 150 HD21 -0.55 -0.06 -0.15 -0.04 7.03 6.23 2b4rR1 ASN 150 HD22 -0.88 -0.01 -0.10 -0.04 7.74 6.71 2b4rR1 ALA 151 H 0.08 0.01 -0.38 -0.55 8.40 7.56 2b4rR1 ALA 151 HA 0.06 -0.03 0.11 -0.75 4.34 3.72 2b4rR1 ALA 151 HB3 0.05 0.02 -0.16 -0.04 1.41 1.29 2b4rR1 SER 152 H 0.05 0.02 0.09 -0.55 8.46 8.07 2b4rR1 SER 152 HA -0.09 0.29 0.77 -0.75 4.49 4.71 2b4rR1 SER 152 HB2 -0.03 -0.07 0.17 -0.04 3.95 3.98 2b4rR1 SER 152 HB3 -0.02 0.12 0.09 -0.04 3.93 4.08 2b4rR1 CYS 153 H -0.16 0.20 0.15 -0.55 8.50 8.15 2b4rR1 CYS 153 HA 0.26 0.20 0.51 -0.75 4.58 4.80 2b4rR1 CYS 153 HB2 0.38 -0.01 0.03 -0.04 2.97 3.33 2b4rR1 CYS 153 HB3 0.02 0.24 0.20 -0.04 2.97 3.38 2b4rR1 THR 154 H 0.06 0.04 -0.13 -0.55 8.28 7.70 2b4rR1 THR 154 HA -0.49 0.16 0.28 -0.75 4.39 3.58 2b4rR1 THR 154 HB 0.01 -0.10 -0.02 -0.04 4.32 4.17 2b4rR1 THR 154 HG23 0.02 0.02 -0.19 -0.04 1.22 1.03 2b4rR1 THR 155 H -0.02 -0.01 -0.30 -0.55 8.28 7.39 2b4rR1 THR 155 HA -0.05 0.11 0.37 -0.75 4.39 4.06 2b4rR1 THR 155 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 2b4rR1 THR 155 HG23 -0.01 0.04 -0.26 -0.04 1.22 0.95 2b4rR1 ASN 156 H 0.02 0.44 -0.25 -0.55 8.53 8.20 2b4rR1 ASN 156 HA -0.02 0.03 0.38 -0.75 4.76 4.40 2b4rR1 ASN 156 HB2 0.10 0.03 0.10 -0.04 2.88 3.08 2b4rR1 ASN 156 HB3 0.01 0.01 -0.02 -0.04 2.79 2.75 2b4rR1 ASN 156 HD21 0.08 0.43 0.01 -0.04 7.03 7.52 2b4rR1 ASN 156 HD22 0.21 0.40 -0.02 -0.04 7.74 8.29 2b4rR1 CYS 157 H -0.22 0.11 -0.64 -0.55 8.50 7.20 2b4rR1 CYS 157 HA -0.11 0.22 0.44 -0.75 4.58 4.38 2b4rR1 CYS 157 HB2 -0.81 0.10 0.03 -0.04 2.97 2.25 2b4rR1 CYS 157 HB3 -0.65 0.00 0.06 -0.04 2.97 2.34 2b4rR1 LEU 158 H -0.14 0.40 -0.04 -0.55 8.37 8.05 2b4rR1 LEU 158 HA -0.05 0.04 0.35 -0.75 4.35 3.94 2b4rR1 LEU 158 HB2 -0.07 -0.05 -0.04 -0.04 1.64 1.45 2b4rR1 LEU 158 HB3 -0.06 0.03 -0.00 -0.04 1.64 1.57 2b4rR1 LEU 158 HG -0.03 0.03 -0.22 -0.04 1.64 1.38 2b4rR1 LEU 158 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 2b4rR1 LEU 158 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 2b4rR1 ALA 159 H -0.05 0.55 -0.23 -0.55 8.40 8.13 2b4rR1 ALA 159 HA -0.02 -0.01 0.25 -0.75 4.34 3.81 2b4rR1 ALA 159 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.32 2b4rR1 PRO 160 HA -0.01 0.09 0.33 -0.51 4.44 4.35 2b4rR1 PRO 160 HB2 0.00 0.00 -0.10 -0.04 2.28 2.14 2b4rR1 PRO 160 HB3 -0.00 0.04 -0.04 -0.04 2.02 1.97 2b4rR1 PRO 160 HG2 -0.01 0.14 -0.06 -0.04 2.03 2.06 2b4rR1 PRO 160 HG3 -0.02 0.05 -0.06 -0.04 2.03 1.96 2b4rR1 PRO 160 HD2 -0.03 0.17 -0.58 -0.04 3.68 3.19 2b4rR1 PRO 160 HD3 -0.03 0.07 -0.10 -0.04 3.65 3.55 2b4rR1 LEU 161 H -0.01 0.29 -0.36 -0.55 8.37 7.74 2b4rR1 LEU 161 HA -0.03 0.03 0.35 -0.75 4.35 3.95 2b4rR1 LEU 161 HB2 0.02 0.05 0.00 -0.04 1.64 1.67 2b4rR1 LEU 161 HB3 -0.01 0.09 0.03 -0.04 1.64 1.71 2b4rR1 LEU 161 HG -0.03 -0.02 -0.25 -0.04 1.64 1.30 2b4rR1 LEU 161 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2b4rR1 LEU 161 HD23 0.06 -0.02 -0.18 -0.04 0.89 0.70 2b4rR1 ALA 162 H -0.02 0.64 -0.16 -0.55 8.40 8.31 2b4rR1 ALA 162 HA -0.02 -0.05 0.25 -0.75 4.34 3.77 2b4rR1 ALA 162 HB3 -0.01 0.02 0.01 -0.04 1.41 1.38 2b4rR1 LYS 163 H -0.02 0.72 -0.14 -0.55 8.42 8.43 2b4rR1 LYS 163 HA -0.01 -0.02 0.43 -0.75 4.32 3.96 2b4rR1 LYS 163 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 2b4rR1 LYS 163 HB3 -0.01 0.12 0.09 -0.04 1.79 1.95 2b4rR1 LYS 163 HG2 -0.01 -0.01 -0.18 -0.04 1.46 1.21 2b4rR1 LYS 163 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.38 2b4rR1 LYS 163 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 2b4rR1 LYS 163 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 2b4rR1 LYS 163 HE2 0.02 0.14 0.11 -0.04 2.99 3.21 2b4rR1 LYS 163 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2b4rR1 VAL 164 H -0.03 0.50 -0.25 -0.55 8.24 7.91 2b4rR1 VAL 164 HA -0.05 0.04 0.38 -0.75 4.13 3.75 2b4rR1 VAL 164 HB -0.06 0.10 0.14 -0.04 2.12 2.25 2b4rR1 VAL 164 HG13 -0.06 -0.03 -0.24 -0.04 0.97 0.60 2b4rR1 VAL 164 HG23 -0.04 0.06 0.02 -0.04 0.95 0.95 2b4rR1 ILE 165 H -0.03 0.58 -0.06 -0.55 8.25 8.20 2b4rR1 ILE 165 HA 0.17 0.01 0.32 -0.75 4.18 3.92 2b4rR1 ILE 165 HB -0.02 0.06 0.01 -0.04 1.89 1.91 2b4rR1 ILE 165 HG12 -0.08 0.27 -0.03 -0.04 1.49 1.61 2b4rR1 ILE 165 HG13 -0.11 -0.07 -0.13 -0.04 1.21 0.87 2b4rR1 ILE 165 HG23 -0.05 -0.02 -0.23 -0.04 0.93 0.58 2b4rR1 ILE 165 HD13 -0.18 -0.02 -0.11 -0.04 0.88 0.53 2b4rR1 ASN 166 H 0.00 0.75 -0.18 -0.55 8.53 8.55 2b4rR1 ASN 166 HA 0.03 -0.19 0.49 -0.75 4.76 4.34 2b4rR1 ASN 166 HB2 0.00 0.02 0.07 -0.04 2.88 2.93 2b4rR1 ASN 166 HB3 -0.01 0.10 0.14 -0.04 2.79 2.98 2b4rR1 ASN 166 HD21 -0.00 -0.01 -0.12 -0.04 7.03 6.86 2b4rR1 ASN 166 HD22 -0.01 0.02 -0.08 -0.04 7.74 7.63 2b4rR1 ASP 167 H -0.03 0.70 -0.02 -0.55 8.40 8.50 2b4rR1 ASP 167 HA -0.05 -0.01 0.33 -0.75 4.63 4.15 2b4rR1 ASP 167 HB2 -0.07 0.08 0.15 -0.04 2.71 2.84 2b4rR1 ASP 167 HB3 -0.07 -0.06 0.01 -0.04 2.70 2.54 2b4rR1 ARG 168 H -0.14 0.25 -0.44 -0.55 8.46 7.58 2b4rR1 ARG 168 HA -0.28 0.10 0.62 -0.75 4.34 4.03 2b4rR1 ARG 168 HB2 -0.34 0.10 0.06 -0.04 1.90 1.68 2b4rR1 ARG 168 HB3 -1.17 -0.02 0.02 -0.04 1.80 0.60 2b4rR1 ARG 168 HG2 -0.34 -0.01 -0.01 -0.04 1.67 1.28 2b4rR1 ARG 168 HG3 -0.51 -0.07 -0.03 -0.04 1.67 1.02 2b4rR1 ARG 168 HD2 -1.29 0.06 -0.27 -0.04 3.22 1.67 2b4rR1 ARG 168 HD3 -0.41 0.01 0.02 -0.04 3.22 2.79 2b4rR1 PHE 169 H -0.06 0.46 0.09 -0.55 8.34 8.27 2b4rR1 PHE 169 HA -0.03 0.15 0.82 -0.75 4.62 4.80 2b4rR1 PHE 169 HB2 -0.09 0.04 -0.01 -0.04 3.15 3.05 2b4rR1 PHE 169 HB3 -0.05 0.13 0.06 -0.04 3.06 3.16 2b4rR1 PHE 169 HD2 -0.10 0.12 -0.04 -0.04 7.28 7.22 2b4rR1 PHE 169 HE2 -0.11 -0.03 -0.10 -0.04 7.38 7.09 2b4rR1 PHE 169 HZ -0.11 0.02 -0.31 -0.04 7.32 6.87 2b4rR1 GLY 170 H 0.05 0.28 0.17 -0.55 8.43 8.38 2b4rR1 GLY 170 HA2 0.03 0.08 0.44 -0.51 4.01 4.05 2b4rR1 GLY 170 HA3 0.04 0.04 0.49 -0.51 4.01 4.07 2b4rR1 ILE 171 H 0.03 0.12 0.08 -0.55 8.25 7.93 2b4rR1 ILE 171 HA 0.05 0.13 0.60 -0.75 4.18 4.21 2b4rR1 ILE 171 HB 0.02 0.00 0.04 -0.04 1.89 1.92 2b4rR1 ILE 171 HG12 0.02 0.01 -0.22 -0.04 1.49 1.26 2b4rR1 ILE 171 HG13 0.03 -0.07 -0.29 -0.04 1.21 0.83 2b4rR1 ILE 171 HG23 0.03 0.01 -0.33 -0.04 0.93 0.60 2b4rR1 ILE 171 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 2b4rR1 VAL 172 H 0.07 0.64 0.44 -0.55 8.24 8.84 2b4rR1 VAL 172 HA 0.04 0.07 0.54 -0.75 4.13 4.02 2b4rR1 VAL 172 HB 0.08 -0.02 0.03 -0.04 2.12 2.17 2b4rR1 VAL 172 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 2b4rR1 VAL 172 HG23 0.06 -0.01 -0.20 -0.04 0.95 0.76 2b4rR1 GLU 173 H 0.08 0.31 0.27 -0.55 8.60 8.71 2b4rR1 GLU 173 HA 0.04 0.28 0.64 -0.75 4.29 4.49 2b4rR1 GLU 173 HB2 0.05 -0.01 0.06 -0.04 2.09 2.15 2b4rR1 GLU 173 HB3 0.04 0.15 -0.04 -0.04 1.99 2.10 2b4rR1 GLU 173 HG2 0.08 -0.07 -0.08 -0.04 2.34 2.23 2b4rR1 GLU 173 HG3 0.12 -0.07 -0.07 -0.04 2.34 2.29 2b4rR1 GLY 174 H 0.04 0.64 0.36 -0.55 8.43 8.91 2b4rR1 GLY 174 HA2 0.05 0.24 1.00 -0.51 4.01 4.79 2b4rR1 GLY 174 HA3 0.02 -0.05 0.32 -0.51 4.01 3.80 2b4rR1 LEU 175 H 0.02 0.66 0.39 -0.55 8.37 8.90 2b4rR1 LEU 175 HA 0.01 0.22 0.97 -0.75 4.35 4.81 2b4rR1 LEU 175 HB2 0.04 0.01 0.15 -0.04 1.64 1.80 2b4rR1 LEU 175 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 2b4rR1 LEU 175 HG 0.04 0.04 -0.21 -0.04 1.64 1.46 2b4rR1 LEU 175 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.88 2b4rR1 LEU 175 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2b4rR1 MET 176 H 0.01 0.44 0.50 -0.55 8.47 8.87 2b4rR1 MET 176 HA 0.00 0.31 1.01 -0.75 4.52 5.09 2b4rR1 MET 176 HB2 -0.00 0.02 -0.08 -0.04 2.15 2.04 2b4rR1 MET 176 HB3 -0.00 -0.10 0.06 -0.04 2.03 1.95 2b4rR1 MET 176 HG2 0.01 0.11 -0.33 -0.04 2.63 2.38 2b4rR1 MET 176 HG3 -0.01 -0.00 -0.17 -0.04 2.56 2.34 2b4rR1 MET 176 HE3 0.00 -0.04 -0.23 -0.04 2.10 1.79 2b4rR1 THR 177 H 0.02 0.65 0.42 -0.55 8.28 8.81 2b4rR1 THR 177 HA 0.05 0.26 0.82 -0.75 4.39 4.76 2b4rR1 THR 177 HB 0.06 -0.00 0.16 -0.04 4.32 4.50 2b4rR1 THR 177 HG23 0.24 -0.01 -0.21 -0.04 1.22 1.20 2b4rR1 THR 178 H 0.06 0.47 0.31 -0.55 8.28 8.57 2b4rR1 THR 178 HA 0.07 0.37 1.06 -0.75 4.39 5.14 2b4rR1 THR 178 HB 0.12 -0.06 -0.02 -0.04 4.32 4.32 2b4rR1 THR 178 HG23 0.13 -0.00 -0.02 -0.04 1.22 1.29 2b4rR1 VAL 179 H 0.03 0.59 0.26 -0.55 8.24 8.56 2b4rR1 VAL 179 HA 0.16 0.27 0.99 -0.75 4.13 4.79 2b4rR1 VAL 179 HB -0.01 -0.07 0.18 -0.04 2.12 2.18 2b4rR1 VAL 179 HG13 0.06 0.02 -0.11 -0.04 0.97 0.90 2b4rR1 VAL 179 HG23 0.04 0.01 -0.09 -0.04 0.95 0.86 2b4rR1 HIS 180 H 0.18 0.72 0.25 -0.55 8.41 9.02 2b4rR1 HIS 180 HA -0.02 -0.02 0.75 -0.75 4.63 4.59 2b4rR1 HIS 180 HB2 0.05 -0.08 -0.12 -0.04 3.26 3.08 2b4rR1 HIS 180 HB3 0.04 0.06 -0.01 -0.04 3.20 3.25 2b4rR1 HIS 180 HD2 0.16 -0.07 -0.09 -0.04 6.97 6.93 2b4rR1 HIS 180 HE1 0.02 -0.01 -0.08 -0.04 7.75 7.64 2b4rR1 ALA 181 H -0.34 -0.02 0.05 -0.55 8.40 7.54 2b4rR1 ALA 181 HA 0.03 0.11 0.47 -0.75 4.34 4.19 2b4rR1 ALA 181 HB3 -0.06 0.08 -0.26 -0.04 1.41 1.13 2b4rR1 SER 182 H 0.05 0.59 0.38 -0.55 8.46 8.94 2b4rR1 SER 182 HA 0.08 0.00 0.50 -0.75 4.49 4.32 2b4rR1 SER 182 HB2 0.04 0.10 0.19 -0.04 3.95 4.25 2b4rR1 SER 182 HB3 0.04 -0.03 0.00 -0.04 3.93 3.90 2b4rR1 THR 183 H 0.06 0.19 0.24 -0.55 8.28 8.21 2b4rR1 THR 183 HA 0.07 0.20 0.92 -0.75 4.39 4.81 2b4rR1 THR 183 HB 0.01 -0.15 0.11 -0.04 4.32 4.25 2b4rR1 THR 183 HG23 0.10 0.04 -0.11 -0.04 1.22 1.21 2b4rR1 ALA 184 H 0.03 0.12 0.18 -0.55 8.40 8.18 2b4rR1 ALA 184 HA 0.02 0.16 0.35 -0.75 4.34 4.12 2b4rR1 ALA 184 HB3 0.01 0.00 0.13 -0.04 1.41 1.52 2b4rR1 ASN 185 H 0.00 -0.03 -0.27 -0.55 8.53 7.68 2b4rR1 ASN 185 HA -0.01 0.15 0.71 -0.75 4.76 4.85 2b4rR1 ASN 185 HB2 -0.01 0.02 0.15 -0.04 2.88 3.00 2b4rR1 ASN 185 HB3 -0.02 -0.04 0.08 -0.04 2.79 2.77 2b4rR1 ASN 185 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.90 2b4rR1 ASN 185 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.69 2b4rR1 GLN 186 H 0.01 0.28 -0.29 -0.55 8.47 7.93 2b4rR1 GLN 186 HA 0.02 0.37 0.76 -0.75 4.36 4.75 2b4rR1 GLN 186 HB2 0.02 0.12 0.13 -0.04 2.15 2.39 2b4rR1 GLN 186 HB3 0.02 0.04 0.06 -0.04 2.02 2.11 2b4rR1 GLN 186 HG2 0.02 0.17 0.08 -0.04 2.40 2.63 2b4rR1 GLN 186 HG3 0.02 -0.20 -0.02 -0.04 2.39 2.14 2b4rR1 GLN 186 HE21 0.05 0.02 -0.05 -0.04 6.97 6.94 2b4rR1 GLN 186 HE22 0.04 0.17 -0.00 -0.04 7.69 7.85 2b4rR1 LEU 187 H 0.02 0.41 0.14 -0.55 8.37 8.39 2b4rR1 LEU 187 HA 0.01 0.12 0.88 -0.75 4.35 4.60 2b4rR1 LEU 187 HB2 0.01 0.16 -0.10 -0.04 1.64 1.66 2b4rR1 LEU 187 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 2b4rR1 LEU 187 HG 0.01 -0.00 -0.27 -0.04 1.64 1.34 2b4rR1 LEU 187 HD13 -0.00 0.05 -0.21 -0.04 0.93 0.73 2b4rR1 LEU 187 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.78 2b4rR1 VAL 188 H 0.01 0.17 0.13 -0.55 8.24 7.99 2b4rR1 VAL 188 HA 0.01 0.01 0.47 -0.75 4.13 3.88 2b4rR1 VAL 188 HB 0.01 0.01 0.13 -0.04 2.12 2.22 2b4rR1 VAL 188 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 2b4rR1 VAL 188 HG23 0.01 0.01 0.02 -0.04 0.95 0.96 2b4rR1 VAL 189 H 0.00 0.18 -0.09 -0.55 8.24 7.79 2b4rR1 VAL 189 HA 0.00 0.09 0.75 -0.75 4.13 4.22 2b4rR1 VAL 189 HB -0.00 -0.01 0.10 -0.04 2.12 2.17 2b4rR1 VAL 189 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 2b4rR1 VAL 189 HG23 -0.00 0.03 -0.11 -0.04 0.95 0.83 2b4rR1 ASP 190 H -0.00 0.04 0.15 -0.55 8.40 8.04 2b4rR1 ASP 190 HA -0.00 0.11 0.50 -0.75 4.63 4.48 2b4rR1 ASP 190 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.78 2b4rR1 ASP 190 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.67 2b4rR1 GLY 191 H -0.02 0.47 0.23 -0.55 8.43 8.56 2b4rR1 GLY 191 HA2 -0.04 0.01 0.54 -0.51 4.01 4.02 2b4rR1 GLY 191 HA3 -0.02 0.07 0.28 -0.51 4.01 3.82 2b4rR1 PRO 192 HA -0.08 0.02 0.58 -0.51 4.44 4.44 2b4rR1 PRO 192 HB2 -0.03 0.06 0.00 -0.04 2.28 2.27 2b4rR1 PRO 192 HB3 -0.09 0.00 0.08 -0.04 2.02 1.97 2b4rR1 PRO 192 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 2b4rR1 PRO 192 HG3 -0.04 0.03 0.08 -0.04 2.03 2.05 2b4rR1 PRO 192 HD2 -0.03 0.12 0.18 -0.04 3.68 3.91 2b4rR1 PRO 192 HD3 -0.04 0.11 0.21 -0.04 3.65 3.89 2b4rR1 SER 193 H 0.04 0.07 0.15 -0.55 8.46 8.16 2b4rR1 SER 193 HA 0.03 0.13 0.45 -0.75 4.49 4.34 2b4rR1 SER 193 HB2 0.08 0.14 0.06 -0.04 3.95 4.19 2b4rR1 SER 193 HB3 0.10 -0.03 0.07 -0.04 3.93 4.03 2b4rR1 LYS 194 H 0.02 0.19 0.15 -0.55 8.42 8.22 2b4rR1 LYS 194 HA 0.01 0.03 0.41 -0.75 4.32 4.01 2b4rR1 LYS 194 HB2 -0.01 -0.00 0.02 -0.04 1.87 1.84 2b4rR1 LYS 194 HB3 -0.01 0.05 0.13 -0.04 1.79 1.91 2b4rR1 LYS 194 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.47 2b4rR1 LYS 194 HG3 -0.00 0.11 0.15 -0.04 1.46 1.68 2b4rR1 LYS 194 HD2 0.01 0.08 0.10 -0.04 1.69 1.84 2b4rR1 LYS 194 HD3 0.03 -0.14 0.10 -0.04 1.68 1.63 2b4rR1 LYS 194 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2b4rR1 LYS 194 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 2b4rR1 GLY 195 H 0.02 0.16 0.20 -0.55 8.43 8.27 2b4rR1 GLY 195 HA2 0.03 0.02 0.34 -0.51 4.01 3.88 2b4rR1 GLY 195 HA3 0.03 0.07 0.35 -0.51 4.01 3.94 2b4rR1 GLY 196 H 0.08 0.50 -0.38 -0.55 8.43 8.08 2b4rR1 GLY 196 HA2 0.21 0.00 0.21 -0.51 4.01 3.92 2b4rR1 GLY 196 HA3 0.17 0.04 0.38 -0.51 4.01 4.09 2b4rR1 LYS 197 H 0.10 0.34 -0.41 -0.55 8.42 7.90 2b4rR1 LYS 197 HA -0.03 0.10 0.81 -0.75 4.32 4.45 2b4rR1 LYS 197 HB2 -0.02 0.02 0.00 -0.04 1.87 1.83 2b4rR1 LYS 197 HB3 0.02 0.09 -0.07 -0.04 1.79 1.79 2b4rR1 LYS 197 HG2 -0.00 0.01 -0.32 -0.04 1.46 1.11 2b4rR1 LYS 197 HG3 -0.04 -0.07 -0.03 -0.04 1.46 1.28 2b4rR1 LYS 197 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 2b4rR1 LYS 197 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.60 2b4rR1 LYS 197 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2b4rR1 LYS 197 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.84 2b4rR1 ASP 198 H -0.11 0.13 0.13 -0.55 8.40 8.00 2b4rR1 ASP 198 HA -0.04 -0.01 0.39 -0.75 4.63 4.21 2b4rR1 ASP 198 HB2 -0.02 -0.01 -0.09 -0.04 2.71 2.55 2b4rR1 ASP 198 HB3 0.03 0.24 0.21 -0.04 2.70 3.14 2b4rR1 TRP 199 H 0.04 0.13 0.02 -0.55 7.97 7.60 2b4rR1 TRP 199 HA -0.01 0.07 0.24 -0.75 4.62 4.17 2b4rR1 TRP 199 HB2 -0.00 -0.04 0.09 -0.04 3.23 3.24 2b4rR1 TRP 199 HB3 -0.00 0.06 -0.02 -0.04 3.23 3.23 2b4rR1 TRP 199 HD1 -0.01 -0.07 -0.34 -0.04 7.22 6.76 2b4rR1 TRP 199 HE1 -0.00 0.19 0.04 -0.04 10.20 10.38 2b4rR1 TRP 199 HE3 -0.00 -0.01 -0.00 -0.04 7.59 7.54 2b4rR1 TRP 199 HZ2 -0.00 0.03 0.03 -0.04 7.44 7.45 2b4rR1 TRP 199 HZ3 -0.00 0.01 0.00 -0.04 7.13 7.10 2b4rR1 TRP 199 HH2 -0.00 0.01 0.01 -0.04 7.19 7.17 2b4rR1 ARG 200 H 0.15 0.04 -0.16 -0.55 8.46 7.94 2b4rR1 ARG 200 HA 0.11 0.07 0.35 -0.75 4.34 4.12 2b4rR1 ARG 200 HB2 0.05 0.06 0.04 -0.04 1.90 2.00 2b4rR1 ARG 200 HB3 0.06 0.06 0.06 -0.04 1.80 1.94 2b4rR1 ARG 200 HG2 0.10 -0.01 0.04 -0.04 1.67 1.77 2b4rR1 ARG 200 HG3 0.06 -0.11 0.06 -0.04 1.67 1.64 2b4rR1 ARG 200 HD2 0.03 0.20 0.06 -0.04 3.22 3.47 2b4rR1 ARG 200 HD3 0.06 0.02 0.06 -0.04 3.22 3.31 2b4rR1 ALA 201 H 0.07 0.23 -0.33 -0.55 8.40 7.82 2b4rR1 ALA 201 HA 0.04 0.06 0.35 -0.75 4.34 4.03 2b4rR1 ALA 201 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 2b4rR1 GLY 202 H 0.07 0.28 -0.29 -0.55 8.43 7.95 2b4rR1 GLY 202 HA2 0.02 0.03 0.52 -0.51 4.01 4.08 2b4rR1 GLY 202 HA3 0.03 0.09 0.22 -0.51 4.01 3.84 2b4rR1 ARG 203 H 0.04 0.38 -0.32 -0.55 8.46 8.01 2b4rR1 ARG 203 HA 0.01 -0.09 0.66 -0.75 4.34 4.16 2b4rR1 ARG 203 HB2 0.04 0.20 0.07 -0.04 1.90 2.18 2b4rR1 ARG 203 HB3 0.03 -0.06 0.04 -0.04 1.80 1.76 2b4rR1 ARG 203 HG2 0.06 0.07 0.05 -0.04 1.67 1.80 2b4rR1 ARG 203 HG3 0.06 -0.04 0.04 -0.04 1.67 1.68 2b4rR1 ARG 203 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2b4rR1 ARG 203 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.13 2b4rR1 CYS 204 H 0.01 -0.02 0.04 -0.55 8.50 7.98 2b4rR1 CYS 204 HA 0.01 0.11 0.02 -0.75 4.58 3.97 2b4rR1 CYS 204 HB2 0.01 -0.11 0.16 -0.04 2.97 2.99 2b4rR1 CYS 204 HB3 0.01 -0.00 0.08 -0.04 2.97 3.02 2b4rR1 ALA 205 H 0.02 0.47 0.20 -0.55 8.40 8.54 2b4rR1 ALA 205 HA 0.03 0.15 0.42 -0.75 4.34 4.18 2b4rR1 ALA 205 HB3 0.03 -0.02 0.02 -0.04 1.41 1.39 2b4rR1 LEU 206 H 0.02 0.13 -0.12 -0.55 8.37 7.86 2b4rR1 LEU 206 HA 0.02 0.08 0.27 -0.75 4.35 3.96 2b4rR1 LEU 206 HB2 0.01 0.01 0.10 -0.04 1.64 1.72 2b4rR1 LEU 206 HB3 0.01 0.01 0.06 -0.04 1.64 1.69 2b4rR1 LEU 206 HG 0.01 0.01 0.01 -0.04 1.64 1.63 2b4rR1 LEU 206 HD13 0.01 0.03 0.08 -0.04 0.93 1.01 2b4rR1 LEU 206 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 2b4rR1 SER 207 H 0.02 0.15 -0.35 -0.55 8.46 7.73 2b4rR1 SER 207 HA 0.01 0.23 0.89 -0.75 4.49 4.87 2b4rR1 SER 207 HB2 0.01 -0.00 0.10 -0.04 3.95 4.02 2b4rR1 SER 207 HB3 0.01 -0.01 -0.16 -0.04 3.93 3.73 2b4rR1 ASN 208 H 0.03 0.26 -0.13 -0.55 8.53 8.14 2b4rR1 ASN 208 HA 0.03 0.11 0.90 -0.75 4.76 5.05 2b4rR1 ASN 208 HB2 0.04 0.31 -0.01 -0.04 2.88 3.17 2b4rR1 ASN 208 HB3 0.05 0.05 -0.27 -0.04 2.79 2.58 2b4rR1 ASN 208 HD21 0.02 -0.13 -0.06 -0.04 7.03 6.83 2b4rR1 ASN 208 HD22 0.03 0.40 -0.08 -0.04 7.74 8.04 2b4rR1 ILE 209 H 0.03 0.11 0.16 -0.55 8.25 8.00 2b4rR1 ILE 209 HA 0.07 0.34 0.81 -0.75 4.18 4.65 2b4rR1 ILE 209 HB 0.02 -0.04 0.16 -0.04 1.89 1.99 2b4rR1 ILE 209 HG12 -0.01 0.01 0.02 -0.04 1.49 1.48 2b4rR1 ILE 209 HG13 0.01 -0.01 0.01 -0.04 1.21 1.18 2b4rR1 ILE 209 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.74 2b4rR1 ILE 209 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.78 2b4rR1 ILE 210 H 0.14 0.57 0.14 -0.55 8.25 8.55 2b4rR1 ILE 210 HA 0.10 0.21 0.90 -0.75 4.18 4.65 2b4rR1 ILE 210 HB 0.07 -0.11 0.07 -0.04 1.89 1.88 2b4rR1 ILE 210 HG12 0.06 0.00 -0.23 -0.04 1.49 1.28 2b4rR1 ILE 210 HG13 0.06 -0.03 -0.62 -0.04 1.21 0.58 2b4rR1 ILE 210 HG23 0.05 0.03 -0.27 -0.04 0.93 0.69 2b4rR1 ILE 210 HD13 0.04 0.04 -0.18 -0.04 0.88 0.74 2b4rR1 PRO 211 HA -0.29 0.21 0.68 -0.51 4.44 4.53 2b4rR1 PRO 211 HB2 -0.04 -0.05 0.05 -0.04 2.28 2.19 2b4rR1 PRO 211 HB3 -0.18 0.04 0.14 -0.04 2.02 1.98 2b4rR1 PRO 211 HG2 0.11 0.02 0.09 -0.04 2.03 2.21 2b4rR1 PRO 211 HG3 0.33 0.05 0.07 -0.04 2.03 2.44 2b4rR1 PRO 211 HD2 0.08 0.05 0.23 -0.04 3.68 4.00 2b4rR1 PRO 211 HD3 0.16 0.29 0.19 -0.04 3.65 4.25 2b4rR1 ALA 212 H -0.29 0.65 0.37 -0.55 8.40 8.59 2b4rR1 ALA 212 HA -0.08 0.04 0.71 -0.75 4.34 4.25 2b4rR1 ALA 212 HB3 -0.07 0.02 -0.05 -0.04 1.41 1.27 2b4rR1 SER 213 H -0.08 0.11 0.18 -0.55 8.46 8.12 2b4rR1 SER 213 HA -0.09 0.13 0.79 -0.75 4.49 4.57 2b4rR1 SER 213 HB2 -0.06 -0.01 0.12 -0.04 3.95 3.95 2b4rR1 SER 213 HB3 -0.06 0.01 0.07 -0.04 3.93 3.91 2b4rR1 THR 214 H -0.06 0.36 0.21 -0.55 8.28 8.24 2b4rR1 THR 214 HA -0.05 0.08 0.47 -0.75 4.39 4.14 2b4rR1 THR 214 HB -0.06 0.22 -0.10 -0.04 4.32 4.34 2b4rR1 THR 214 HG23 -0.04 0.00 -0.29 -0.04 1.22 0.86 2b4rR1 GLY 215 H -0.03 0.24 0.08 -0.55 8.43 8.17 2b4rR1 GLY 215 HA2 -0.02 0.18 0.76 -0.51 4.01 4.41 2b4rR1 GLY 215 HA3 -0.02 0.16 0.35 -0.51 4.01 3.99 2b4rR1 ALA 216 H -0.02 0.10 -0.42 -0.55 8.40 7.51 2b4rR1 ALA 216 HA -0.01 0.09 0.30 -0.75 4.34 3.96 2b4rR1 ALA 216 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.25 2b4rR1 ALA 217 H -0.02 0.13 -0.28 -0.55 8.40 7.70 2b4rR1 ALA 217 HA -0.02 0.13 0.30 -0.75 4.34 4.00 2b4rR1 ALA 217 HB3 -0.01 0.01 -0.25 -0.04 1.41 1.12 2b4rR1 LYS 218 H -0.02 0.00 -0.26 -0.55 8.42 7.59 2b4rR1 LYS 218 HA -0.01 0.29 0.48 -0.75 4.32 4.33 2b4rR1 LYS 218 HB2 -0.01 -0.03 0.19 -0.04 1.87 1.98 2b4rR1 LYS 218 HB3 -0.02 0.01 0.08 -0.04 1.79 1.82 2b4rR1 LYS 218 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 2b4rR1 LYS 218 HG3 -0.01 0.06 0.15 -0.04 1.46 1.63 2b4rR1 LYS 218 HD2 -0.01 -0.00 0.08 -0.04 1.69 1.71 2b4rR1 LYS 218 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.62 2b4rR1 LYS 218 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2b4rR1 LYS 218 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00 2b4rR1 ALA 219 H -0.02 0.30 -0.43 -0.55 8.40 7.70 2b4rR1 ALA 219 HA -0.02 0.09 0.47 -0.75 4.34 4.13 2b4rR1 ALA 219 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 2b4rR1 VAL 220 H -0.02 0.38 -0.49 -0.55 8.24 7.57 2b4rR1 VAL 220 HA -0.02 -0.01 0.37 -0.75 4.13 3.72 2b4rR1 VAL 220 HB -0.01 0.23 0.02 -0.04 2.12 2.31 2b4rR1 VAL 220 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.77 2b4rR1 VAL 220 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 2b4rR1 GLY 221 H -0.01 0.32 -0.44 -0.55 8.43 7.75 2b4rR1 GLY 221 HA2 -0.01 0.17 0.06 -0.51 4.01 3.72 2b4rR1 GLY 221 HA3 -0.01 0.00 0.10 -0.51 4.01 3.59 2b4rR1 LYS 222 H -0.02 0.36 -0.53 -0.55 8.42 7.67 2b4rR1 LYS 222 HA -0.03 0.11 0.56 -0.75 4.32 4.20 2b4rR1 LYS 222 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.89 2b4rR1 LYS 222 HB3 -0.05 -0.01 -0.01 -0.04 1.79 1.67 2b4rR1 LYS 222 HG2 -0.03 0.01 0.01 -0.04 1.46 1.41 2b4rR1 LYS 222 HG3 -0.04 -0.04 0.00 -0.04 1.46 1.35 2b4rR1 LYS 222 HD2 -0.08 -0.10 -0.00 -0.04 1.69 1.46 2b4rR1 LYS 222 HD3 -0.08 0.07 -0.05 -0.04 1.68 1.58 2b4rR1 LYS 222 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2b4rR1 LYS 222 HE3 -0.04 0.03 0.02 -0.04 2.99 2.95 2b4rR1 VAL 223 H -0.03 0.21 -0.10 -0.55 8.24 7.77 2b4rR1 VAL 223 HA -0.05 0.16 0.50 -0.75 4.13 3.98 2b4rR1 VAL 223 HB -0.01 -0.08 -0.05 -0.04 2.12 1.94 2b4rR1 VAL 223 HG13 -0.05 0.03 -0.21 -0.04 0.97 0.70 2b4rR1 VAL 223 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2b4rR1 LEU 224 H -0.01 0.50 -0.27 -0.55 8.37 8.03 2b4rR1 LEU 224 HA -0.00 0.20 0.71 -0.75 4.35 4.50 2b4rR1 LEU 224 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 2b4rR1 LEU 224 HB3 -0.00 -0.08 0.04 -0.04 1.64 1.55 2b4rR1 LEU 224 HG -0.00 -0.08 -0.46 -0.04 1.64 1.06 2b4rR1 LEU 224 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2b4rR1 LEU 224 HD23 0.00 0.04 0.01 -0.04 0.89 0.91 2b4rR1 PRO 225 HA -0.01 0.33 0.33 -0.51 4.44 4.58 2b4rR1 PRO 225 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.19 2b4rR1 PRO 225 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2b4rR1 PRO 225 HG2 -0.00 0.01 0.02 -0.04 2.03 2.02 2b4rR1 PRO 225 HG3 -0.01 0.15 -0.01 -0.04 2.03 2.12 2b4rR1 PRO 225 HD2 -0.00 0.06 0.06 -0.04 3.68 3.76 2b4rR1 PRO 225 HD3 -0.01 0.28 -0.51 -0.04 3.65 3.38 2b4rR1 GLU 226 H -0.00 0.10 -0.29 -0.55 8.60 7.87 2b4rR1 GLU 226 HA -0.00 0.06 0.43 -0.75 4.29 4.03 2b4rR1 GLU 226 HB2 -0.00 0.00 -0.07 -0.04 2.09 1.98 2b4rR1 GLU 226 HB3 -0.00 0.03 0.03 -0.04 1.99 2.00 2b4rR1 GLU 226 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.32 2b4rR1 GLU 226 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 2b4rR1 LEU 227 H -0.00 0.53 -0.28 -0.55 8.37 8.07 2b4rR1 LEU 227 HA 0.00 0.21 0.54 -0.75 4.35 4.35 2b4rR1 LEU 227 HB2 -0.00 0.14 -0.10 -0.04 1.64 1.63 2b4rR1 LEU 227 HB3 0.00 -0.12 -0.00 -0.04 1.64 1.48 2b4rR1 LEU 227 HG -0.00 -0.05 -0.16 -0.04 1.64 1.38 2b4rR1 LEU 227 HD13 -0.00 -0.00 -0.17 -0.04 0.93 0.72 2b4rR1 LEU 227 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 2b4rR1 ASN 228 H -0.00 0.57 -0.38 -0.55 8.53 8.17 2b4rR1 ASN 228 HA -0.01 -0.13 0.56 -0.75 4.76 4.44 2b4rR1 ASN 228 HB2 -0.01 0.14 0.20 -0.04 2.88 3.17 2b4rR1 ASN 228 HB3 -0.00 0.08 0.17 -0.04 2.79 2.99 2b4rR1 ASN 228 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.88 2b4rR1 ASN 228 HD22 -0.00 0.04 0.00 -0.04 7.74 7.73 2b4rR1 GLY 229 H -0.00 0.09 0.26 -0.55 8.43 8.22 2b4rR1 GLY 229 HA2 -0.00 -0.05 0.37 -0.51 4.01 3.82 2b4rR1 GLY 229 HA3 0.00 0.14 0.55 -0.51 4.01 4.19 2b4rR1 LYS 230 H 0.00 0.42 -0.21 -0.55 8.42 8.08 2b4rR1 LYS 230 HA 0.02 0.17 0.72 -0.75 4.32 4.47 2b4rR1 LYS 230 HB2 0.01 0.06 -0.04 -0.04 1.87 1.85 2b4rR1 LYS 230 HB3 0.02 -0.08 -0.04 -0.04 1.79 1.65 2b4rR1 LYS 230 HG2 0.02 0.06 -0.02 -0.04 1.46 1.47 2b4rR1 LYS 230 HG3 0.01 0.07 -0.26 -0.04 1.46 1.24 2b4rR1 LYS 230 HD2 0.01 -0.07 0.00 -0.04 1.69 1.59 2b4rR1 LYS 230 HD3 0.02 0.19 -0.02 -0.04 1.68 1.82 2b4rR1 LYS 230 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2b4rR1 LYS 230 HE3 0.01 -0.04 0.04 -0.04 2.99 2.97 2b4rR1 LEU 231 H 0.00 0.12 0.03 -0.55 8.37 7.97 2b4rR1 LEU 231 HA 0.01 0.42 1.02 -0.75 4.35 5.04 2b4rR1 LEU 231 HB2 -0.00 0.01 -0.04 -0.04 1.64 1.57 2b4rR1 LEU 231 HB3 -0.00 -0.09 -0.14 -0.04 1.64 1.36 2b4rR1 LEU 231 HG 0.01 0.01 -0.43 -0.04 1.64 1.19 2b4rR1 LEU 231 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.73 2b4rR1 LEU 231 HD23 0.01 0.03 -0.06 -0.04 0.89 0.82 2b4rR1 THR 232 H 0.01 0.52 0.31 -0.55 8.28 8.57 2b4rR1 THR 232 HA -0.01 -0.12 0.08 -0.75 4.39 3.59 2b4rR1 THR 232 HB -0.01 0.17 0.18 -0.04 4.32 4.62 2b4rR1 THR 232 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.13 2b4rR1 GLY 233 H -0.02 0.30 0.31 -0.55 8.43 8.48 2b4rR1 GLY 233 HA2 -0.01 0.09 0.58 -0.51 4.01 4.17 2b4rR1 GLY 233 HA3 -0.01 0.05 0.58 -0.51 4.01 4.11 2b4rR1 VAL 234 H -0.03 0.57 0.46 -0.55 8.24 8.70 2b4rR1 VAL 234 HA -0.10 0.09 0.96 -0.75 4.13 4.33 2b4rR1 VAL 234 HB -0.24 0.08 0.26 -0.04 2.12 2.18 2b4rR1 VAL 234 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.75 2b4rR1 VAL 234 HG23 -0.17 0.01 -0.04 -0.04 0.95 0.70 2b4rR1 ALA 235 H -0.21 0.77 0.42 -0.55 8.40 8.83 2b4rR1 ALA 235 HA -0.03 0.17 1.01 -0.75 4.34 4.74 2b4rR1 ALA 235 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.29 2b4rR1 PHE 236 H 0.16 0.64 0.38 -0.55 8.34 8.97 2b4rR1 PHE 236 HA 0.02 0.19 0.55 -0.75 4.62 4.62 2b4rR1 PHE 236 HB2 0.02 -0.03 0.14 -0.04 3.15 3.23 2b4rR1 PHE 236 HB3 0.02 0.05 -0.07 -0.04 3.06 3.02 2b4rR1 PHE 236 HD2 0.01 -0.01 -0.18 -0.04 7.28 7.06 2b4rR1 PHE 236 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 2b4rR1 PHE 236 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 2b4rR1 ARG 237 H 0.12 0.83 0.22 -0.55 8.46 9.08 2b4rR1 ARG 237 HA 0.13 0.19 0.79 -0.75 4.34 4.70 2b4rR1 ARG 237 HB2 0.07 -0.01 0.11 -0.04 1.90 2.03 2b4rR1 ARG 237 HB3 0.08 0.05 0.04 -0.04 1.80 1.92 2b4rR1 ARG 237 HG2 0.03 -0.04 -0.03 -0.04 1.67 1.59 2b4rR1 ARG 237 HG3 0.03 0.04 -0.03 -0.04 1.67 1.67 2b4rR1 ARG 237 HD2 0.03 0.08 -0.04 -0.04 3.22 3.25 2b4rR1 ARG 237 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 2b4rR1 VAL 238 H 0.09 0.55 0.28 -0.55 8.24 8.62 2b4rR1 VAL 238 HA 0.06 0.33 0.79 -0.75 4.13 4.56 2b4rR1 VAL 238 HB 0.04 0.05 -0.03 -0.04 2.12 2.14 2b4rR1 VAL 238 HG13 0.06 -0.02 -0.26 -0.04 0.97 0.71 2b4rR1 VAL 238 HG23 0.06 -0.02 -0.21 -0.04 0.95 0.73 2b4rR1 PRO 239 HA 0.03 0.04 0.50 -0.51 4.44 4.50 2b4rR1 PRO 239 HB2 0.02 -0.05 0.20 -0.04 2.28 2.40 2b4rR1 PRO 239 HB3 0.02 0.17 0.16 -0.04 2.02 2.33 2b4rR1 PRO 239 HG2 0.02 -0.05 0.08 -0.04 2.03 2.04 2b4rR1 PRO 239 HG3 0.02 0.09 -0.11 -0.04 2.03 1.99 2b4rR1 PRO 239 HD2 0.03 -0.00 0.07 -0.04 3.68 3.74 2b4rR1 PRO 239 HD3 0.04 0.37 0.07 -0.04 3.65 4.09 2b4rR1 ILE 240 H 0.03 0.42 0.43 -0.55 8.25 8.58 2b4rR1 ILE 240 HA 0.01 0.12 0.82 -0.75 4.18 4.38 2b4rR1 ILE 240 HB 0.03 -0.03 -0.02 -0.04 1.89 1.83 2b4rR1 ILE 240 HG12 0.04 -0.06 -0.76 -0.04 1.49 0.67 2b4rR1 ILE 240 HG13 0.05 -0.01 -0.20 -0.04 1.21 1.00 2b4rR1 ILE 240 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.81 2b4rR1 ILE 240 HD13 0.02 0.03 -0.01 -0.04 0.88 0.88 2b4rR1 GLY 241 H -0.01 0.15 0.17 -0.55 8.43 8.19 2b4rR1 GLY 241 HA2 0.01 0.08 0.41 -0.51 4.01 4.00 2b4rR1 GLY 241 HA3 -0.02 0.03 0.36 -0.51 4.01 3.87 2b4rR1 THR 242 H -0.02 0.21 0.16 -0.55 8.28 8.07 2b4rR1 THR 242 HA 0.01 0.18 0.37 -0.75 4.39 4.19 2b4rR1 THR 242 HB 0.05 0.13 -0.06 -0.04 4.32 4.39 2b4rR1 THR 242 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 2b4rR1 VAL 243 H -0.01 -0.12 0.20 -0.55 8.24 7.76 2b4rR1 VAL 243 HA -0.03 0.04 0.58 -0.75 4.13 3.96 2b4rR1 VAL 243 HB 0.04 0.17 0.33 -0.04 2.12 2.62 2b4rR1 VAL 243 HG13 0.19 0.03 -0.14 -0.04 0.97 1.01 2b4rR1 VAL 243 HG23 0.08 -0.01 -0.36 -0.04 0.95 0.62 2b4rR1 SER 244 H -0.46 0.79 0.45 -0.55 8.46 8.70 2b4rR1 SER 244 HA -0.19 0.30 0.94 -0.75 4.49 4.79 2b4rR1 SER 244 HB2 -1.68 0.00 0.04 -0.04 3.95 2.28 2b4rR1 SER 244 HB3 -0.47 0.12 0.15 -0.04 3.93 3.69 2b4rR1 VAL 245 H -0.13 0.55 0.31 -0.55 8.24 8.42 2b4rR1 VAL 245 HA -0.17 0.23 1.01 -0.75 4.13 4.44 2b4rR1 VAL 245 HB -0.95 -0.03 -0.21 -0.04 2.12 0.89 2b4rR1 VAL 245 HG13 -0.29 0.01 -0.03 -0.04 0.97 0.61 2b4rR1 VAL 245 HG23 -1.31 0.04 -0.16 -0.04 0.95 -0.52 2b4rR1 VAL 246 H -0.04 0.76 0.37 -0.55 8.24 8.78 2b4rR1 VAL 246 HA 0.02 0.15 1.01 -0.75 4.13 4.56 2b4rR1 VAL 246 HB -0.03 0.02 0.10 -0.04 2.12 2.17 2b4rR1 VAL 246 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.70 2b4rR1 VAL 246 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.78 2b4rR1 ASP 247 H -0.02 0.78 0.35 -0.55 8.40 8.96 2b4rR1 ASP 247 HA -0.07 0.16 0.79 -0.75 4.63 4.76 2b4rR1 ASP 247 HB2 -0.09 0.01 -0.03 -0.04 2.71 2.57 2b4rR1 ASP 247 HB3 -0.03 0.08 0.15 -0.04 2.70 2.86 2b4rR1 LEU 248 H -0.01 0.76 0.22 -0.55 8.37 8.80 2b4rR1 LEU 248 HA -0.01 0.19 0.92 -0.75 4.35 4.70 2b4rR1 LEU 248 HB2 -0.01 -0.05 -0.05 -0.04 1.64 1.49 2b4rR1 LEU 248 HB3 0.01 0.02 0.16 -0.04 1.64 1.79 2b4rR1 LEU 248 HG -0.01 -0.01 -0.42 -0.04 1.64 1.17 2b4rR1 LEU 248 HD13 -0.00 0.03 -0.22 -0.04 0.93 0.69 2b4rR1 LEU 248 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.70 2b4rR1 VAL 249 H -0.03 0.63 0.38 -0.55 8.24 8.67 2b4rR1 VAL 249 HA -0.16 0.36 1.15 -0.75 4.13 4.73 2b4rR1 VAL 249 HB -0.06 0.01 0.30 -0.04 2.12 2.33 2b4rR1 VAL 249 HG13 -0.41 -0.01 -0.10 -0.04 0.97 0.42 2b4rR1 VAL 249 HG23 -0.09 -0.02 -0.01 -0.04 0.95 0.80 2b4rR1 CYS 250 H -0.10 0.52 0.31 -0.55 8.50 8.69 2b4rR1 CYS 250 HA 0.04 0.26 1.23 -0.75 4.58 5.36 2b4rR1 CYS 250 HB2 0.04 0.09 -0.05 -0.04 2.97 3.01 2b4rR1 CYS 250 HB3 0.01 -0.07 -0.17 -0.04 2.97 2.69 2b4rR1 ARG 251 H 0.14 0.77 0.45 -0.55 8.46 9.27 2b4rR1 ARG 251 HA 0.34 0.36 1.15 -0.75 4.34 5.43 2b4rR1 ARG 251 HB2 0.30 -0.04 0.12 -0.04 1.90 2.23 2b4rR1 ARG 251 HB3 0.15 -0.09 0.13 -0.04 1.80 1.94 2b4rR1 ARG 251 HG2 0.22 0.19 0.12 -0.04 1.67 2.16 2b4rR1 ARG 251 HG3 0.15 -0.09 -0.00 -0.04 1.67 1.68 2b4rR1 ARG 251 HD2 0.08 0.09 -0.09 -0.04 3.22 3.26 2b4rR1 ARG 251 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 2b4rR1 LEU 252 H 0.21 0.54 0.34 -0.55 8.37 8.91 2b4rR1 LEU 252 HA 0.09 0.16 1.01 -0.75 4.35 4.86 2b4rR1 LEU 252 HB2 0.14 0.01 -0.07 -0.04 1.64 1.67 2b4rR1 LEU 252 HB3 0.10 0.14 -0.11 -0.04 1.64 1.72 2b4rR1 LEU 252 HG 0.14 -0.02 -0.25 -0.04 1.64 1.47 2b4rR1 LEU 252 HD13 -0.51 -0.01 -0.15 -0.04 0.93 0.21 2b4rR1 LEU 252 HD23 0.00 -0.01 -0.43 -0.04 0.89 0.42 2b4rR1 GLN 253 H 0.09 0.76 0.32 -0.55 8.47 9.09 2b4rR1 GLN 253 HA 0.07 -0.02 0.56 -0.75 4.36 4.21 2b4rR1 GLN 253 HB2 0.06 0.19 0.35 -0.04 2.15 2.71 2b4rR1 GLN 253 HB3 0.05 -0.05 0.04 -0.04 2.02 2.02 2b4rR1 GLN 253 HG2 0.03 -0.06 0.00 -0.04 2.40 2.34 2b4rR1 GLN 253 HG3 0.05 -0.06 -0.05 -0.04 2.39 2.29 2b4rR1 GLN 253 HE21 0.02 -0.00 -0.11 -0.04 6.97 6.83 2b4rR1 GLN 253 HE22 0.03 0.05 -0.51 -0.04 7.69 7.23 2b4rR1 LYS 254 H 0.11 0.61 0.29 -0.55 8.42 8.87 2b4rR1 LYS 254 HA 0.09 0.05 0.64 -0.75 4.32 4.34 2b4rR1 LYS 254 HB2 0.18 -0.01 0.23 -0.04 1.87 2.22 2b4rR1 LYS 254 HB3 0.10 -0.02 0.10 -0.04 1.79 1.94 2b4rR1 LYS 254 HG2 0.05 -0.07 0.06 -0.04 1.46 1.46 2b4rR1 LYS 254 HG3 0.06 0.10 0.15 -0.04 1.46 1.73 2b4rR1 LYS 254 HD2 -0.02 0.15 0.12 -0.04 1.69 1.90 2b4rR1 LYS 254 HD3 0.02 -0.08 0.05 -0.04 1.68 1.64 2b4rR1 LYS 254 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 2b4rR1 LYS 254 HE3 -0.03 0.10 0.01 -0.04 2.99 3.03 2b4rR1 PRO 255 HA 0.15 0.22 0.46 -0.51 4.44 4.76 2b4rR1 PRO 255 HB2 0.09 -0.08 -0.02 -0.04 2.28 2.23 2b4rR1 PRO 255 HB3 0.08 -0.04 -0.00 -0.04 2.02 2.02 2b4rR1 PRO 255 HG2 0.08 -0.03 0.07 -0.04 2.03 2.10 2b4rR1 PRO 255 HG3 0.06 -0.01 0.08 -0.04 2.03 2.12 2b4rR1 PRO 255 HD2 0.08 0.02 0.26 -0.04 3.68 4.00 2b4rR1 PRO 255 HD3 0.07 0.30 0.32 -0.04 3.65 4.30 2b4rR1 ALA 256 H 0.20 0.68 0.37 -0.55 8.40 9.11 2b4rR1 ALA 256 HA 0.11 0.07 0.76 -0.75 4.34 4.53 2b4rR1 ALA 256 HB3 -0.22 0.02 -0.12 -0.04 1.41 1.06 2b4rR1 LYS 257 H 0.10 0.13 0.16 -0.55 8.42 8.25 2b4rR1 LYS 257 HA 0.15 0.20 0.77 -0.75 4.32 4.68 2b4rR1 LYS 257 HB2 0.09 -0.10 0.11 -0.04 1.87 1.94 2b4rR1 LYS 257 HB3 0.12 -0.05 0.12 -0.04 1.79 1.94 2b4rR1 LYS 257 HG2 0.08 0.07 0.03 -0.04 1.46 1.60 2b4rR1 LYS 257 HG3 0.08 0.04 0.05 -0.04 1.46 1.59 2b4rR1 LYS 257 HD2 0.06 0.06 0.01 -0.04 1.69 1.78 2b4rR1 LYS 257 HD3 0.07 -0.04 0.03 -0.04 1.68 1.69 2b4rR1 LYS 257 HE2 0.05 0.04 0.01 -0.04 2.99 3.05 2b4rR1 LYS 257 HE3 0.05 0.03 0.01 -0.04 2.99 3.04 2b4rR1 TYR 258 H 0.30 0.23 0.11 -0.55 8.29 8.38 2b4rR1 TYR 258 HA 0.28 0.13 0.32 -0.75 4.56 4.54 2b4rR1 TYR 258 HB2 0.15 0.04 0.08 -0.04 3.06 3.30 2b4rR1 TYR 258 HB3 0.11 0.00 0.05 -0.04 2.98 3.11 2b4rR1 TYR 258 HD2 0.26 -0.02 -0.22 -0.04 7.15 7.14 2b4rR1 TYR 258 HE2 0.19 0.09 -0.06 -0.04 6.85 7.03 2b4rR1 GLU 259 H 0.18 0.08 -0.25 -0.55 8.60 8.07 2b4rR1 GLU 259 HA 0.12 0.12 0.38 -0.75 4.29 4.15 2b4rR1 GLU 259 HB2 0.09 0.01 -0.04 -0.04 2.09 2.11 2b4rR1 GLU 259 HB3 0.10 0.06 0.02 -0.04 1.99 2.13 2b4rR1 GLU 259 HG2 0.11 0.08 0.00 -0.04 2.34 2.49 2b4rR1 GLU 259 HG3 0.19 0.02 -0.00 -0.04 2.34 2.50 2b4rR1 GLU 260 H 0.06 0.12 -0.29 -0.55 8.60 7.95 2b4rR1 GLU 260 HA 0.05 0.09 0.51 -0.75 4.29 4.18 2b4rR1 GLU 260 HB2 0.06 0.12 0.12 -0.04 2.09 2.35 2b4rR1 GLU 260 HB3 0.16 0.08 0.02 -0.04 1.99 2.22 2b4rR1 GLU 260 HG2 0.07 0.06 0.02 -0.04 2.34 2.44 2b4rR1 GLU 260 HG3 0.07 -0.14 0.04 -0.04 2.34 2.28 2b4rR1 VAL 261 H -0.16 0.39 -0.18 -0.55 8.24 7.73 2b4rR1 VAL 261 HA -0.21 0.09 0.41 -0.75 4.13 3.67 2b4rR1 VAL 261 HB -0.49 0.09 0.09 -0.04 2.12 1.77 2b4rR1 VAL 261 HG13 -0.53 -0.01 -0.18 -0.04 0.97 0.21 2b4rR1 VAL 261 HG23 -1.21 0.04 -0.12 -0.04 0.95 -0.38 2b4rR1 ALA 262 H -0.22 0.57 -0.15 -0.55 8.40 8.05 2b4rR1 ALA 262 HA -0.18 0.01 0.34 -0.75 4.34 3.75 2b4rR1 ALA 262 HB3 0.16 0.02 0.07 -0.04 1.41 1.62 2b4rR1 LEU 263 H -0.03 0.50 -0.24 -0.55 8.37 8.06 2b4rR1 LEU 263 HA -0.14 -0.00 0.40 -0.75 4.35 3.86 2b4rR1 LEU 263 HB2 -0.00 0.10 0.15 -0.04 1.64 1.84 2b4rR1 LEU 263 HB3 -0.01 0.08 0.11 -0.04 1.64 1.79 2b4rR1 LEU 263 HG -0.05 -0.01 -0.12 -0.04 1.64 1.42 2b4rR1 LEU 263 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.83 2b4rR1 LEU 263 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 2b4rR1 GLU 264 H -0.02 0.54 -0.21 -0.55 8.60 8.36 2b4rR1 GLU 264 HA -0.07 0.02 0.38 -0.75 4.29 3.87 2b4rR1 GLU 264 HB2 0.04 0.05 0.09 -0.04 2.09 2.23 2b4rR1 GLU 264 HB3 0.07 0.11 0.09 -0.04 1.99 2.22 2b4rR1 GLU 264 HG2 -0.14 0.03 -0.07 -0.04 2.34 2.12 2b4rR1 GLU 264 HG3 -0.07 -0.04 -0.23 -0.04 2.34 1.96 2b4rR1 ILE 265 H -0.16 0.47 -0.24 -0.55 8.25 7.77 2b4rR1 ILE 265 HA -0.12 0.03 0.39 -0.75 4.18 3.73 2b4rR1 ILE 265 HB -0.31 0.12 0.11 -0.04 1.89 1.77 2b4rR1 ILE 265 HG12 -0.29 -0.04 -0.02 -0.04 1.49 1.10 2b4rR1 ILE 265 HG13 -0.27 0.11 -0.00 -0.04 1.21 1.01 2b4rR1 ILE 265 HG23 -0.14 -0.03 -0.11 -0.04 0.93 0.61 2b4rR1 ILE 265 HD13 -1.05 -0.04 -0.15 -0.04 0.88 -0.40 2b4rR1 LYS 266 H -0.28 0.52 -0.21 -0.55 8.42 7.89 2b4rR1 LYS 266 HA -0.36 -0.01 0.39 -0.75 4.32 3.58 2b4rR1 LYS 266 HB2 -1.45 -0.01 0.06 -0.04 1.87 0.43 2b4rR1 LYS 266 HB3 -0.40 0.13 0.16 -0.04 1.79 1.64 2b4rR1 LYS 266 HG2 -0.23 0.02 -0.24 -0.04 1.46 0.96 2b4rR1 LYS 266 HG3 -0.43 -0.05 0.00 -0.04 1.46 0.95 2b4rR1 LYS 266 HD2 -0.46 -0.05 -0.06 -0.04 1.69 1.08 2b4rR1 LYS 266 HD3 -0.23 0.01 -0.05 -0.04 1.68 1.37 2b4rR1 LYS 266 HE2 -0.07 0.02 -0.06 -0.04 2.99 2.84 2b4rR1 LYS 266 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.87 2b4rR1 LYS 267 H -0.14 0.56 -0.13 -0.55 8.42 8.16 2b4rR1 LYS 267 HA -0.07 0.05 0.52 -0.75 4.32 4.06 2b4rR1 LYS 267 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.82 2b4rR1 LYS 267 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.72 2b4rR1 LYS 267 HG2 -0.08 0.12 0.12 -0.04 1.46 1.58 2b4rR1 LYS 267 HG3 -0.07 0.09 -0.06 -0.04 1.46 1.39 2b4rR1 LYS 267 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.52 2b4rR1 LYS 267 HD3 -0.07 -0.02 -0.03 -0.04 1.68 1.53 2b4rR1 LYS 267 HE2 -0.05 0.03 -0.08 -0.04 2.99 2.84 2b4rR1 LYS 267 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.84 2b4rR1 ALA 268 H -0.07 0.40 -0.29 -0.55 8.40 7.89 2b4rR1 ALA 268 HA -0.03 0.05 0.67 -0.75 4.34 4.28 2b4rR1 ALA 268 HB3 -0.04 0.04 0.06 -0.04 1.41 1.44 2b4rR1 ALA 269 H -0.02 0.46 -0.19 -0.55 8.40 8.10 2b4rR1 ALA 269 HA 0.03 0.17 0.26 -0.75 4.34 4.05 2b4rR1 ALA 269 HB3 0.09 -0.00 -0.08 -0.04 1.41 1.37 2b4rR1 GLU 270 H -0.02 0.38 -0.22 -0.55 8.60 8.20 2b4rR1 GLU 270 HA 0.02 0.06 0.58 -0.75 4.29 4.20 2b4rR1 GLU 270 HB2 -0.03 0.02 0.10 -0.04 2.09 2.14 2b4rR1 GLU 270 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.95 2b4rR1 GLU 270 HG2 0.02 -0.04 0.02 -0.04 2.34 2.29 2b4rR1 GLU 270 HG3 -0.02 0.11 0.04 -0.04 2.34 2.42 2b4rR1 GLY 271 H -0.01 0.09 -0.65 -0.55 8.43 7.31 2b4rR1 GLY 271 HA2 -0.01 0.12 0.78 -0.51 4.01 4.39 2b4rR1 GLY 271 HA3 -0.01 0.09 0.42 -0.51 4.01 3.99 2b4rR1 PRO 272 HA 0.01 0.07 0.29 -0.51 4.44 4.30 2b4rR1 PRO 272 HB2 0.01 0.04 0.06 -0.04 2.28 2.34 2b4rR1 PRO 272 HB3 0.00 -0.01 0.14 -0.04 2.02 2.11 2b4rR1 PRO 272 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 2b4rR1 PRO 272 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 2b4rR1 PRO 272 HD2 -0.02 0.19 0.36 -0.04 3.68 4.17 2b4rR1 PRO 272 HD3 -0.02 0.08 0.24 -0.04 3.65 3.92 2b4rR1 LEU 273 H 0.00 0.61 -0.21 -0.55 8.37 8.23 2b4rR1 LEU 273 HA 0.00 0.18 0.93 -0.75 4.35 4.71 2b4rR1 LEU 273 HB2 0.00 0.08 -0.12 -0.04 1.64 1.56 2b4rR1 LEU 273 HB3 0.01 -0.23 0.17 -0.04 1.64 1.54 2b4rR1 LEU 273 HG 0.00 0.01 -0.20 -0.04 1.64 1.41 2b4rR1 LEU 273 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.81 2b4rR1 LEU 273 HD23 0.00 0.04 0.06 -0.04 0.89 0.95 2b4rR1 LYS 274 H 0.01 0.42 -0.21 -0.55 8.42 8.08 2b4rR1 LYS 274 HA 0.03 0.22 0.58 -0.75 4.32 4.39 2b4rR1 LYS 274 HB2 0.01 0.24 0.01 -0.04 1.87 2.10 2b4rR1 LYS 274 HB3 0.01 -0.08 0.06 -0.04 1.79 1.73 2b4rR1 LYS 274 HG2 0.02 -0.10 -0.06 -0.04 1.46 1.28 2b4rR1 LYS 274 HG3 0.03 0.04 0.13 -0.04 1.46 1.62 2b4rR1 LYS 274 HD2 0.02 0.16 0.08 -0.04 1.69 1.90 2b4rR1 LYS 274 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 2b4rR1 LYS 274 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 2b4rR1 LYS 274 HE3 0.03 -0.03 0.05 -0.04 2.99 3.00 2b4rR1 GLY 275 H 0.03 0.18 0.13 -0.55 8.43 8.22 2b4rR1 GLY 275 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 2b4rR1 GLY 275 HA3 -0.01 0.16 0.55 -0.51 4.01 4.19 2b4rR1 ILE 276 H -0.00 0.43 -0.56 -0.55 8.25 7.56 2b4rR1 ILE 276 HA -0.02 0.06 0.85 -0.75 4.18 4.32 2b4rR1 ILE 276 HB -0.01 0.08 0.13 -0.04 1.89 2.04 2b4rR1 ILE 276 HG12 -0.05 0.11 -0.15 -0.04 1.49 1.35 2b4rR1 ILE 276 HG13 -0.07 -0.03 -0.14 -0.04 1.21 0.93 2b4rR1 ILE 276 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 2b4rR1 ILE 276 HD13 -0.11 0.01 -0.15 -0.04 0.88 0.59 2b4rR1 LEU 277 H 0.02 0.77 0.26 -0.55 8.37 8.87 2b4rR1 LEU 277 HA 0.06 0.17 1.00 -0.75 4.35 4.83 2b4rR1 LEU 277 HB2 0.02 -0.06 -0.02 -0.04 1.64 1.54 2b4rR1 LEU 277 HB3 0.03 0.05 0.04 -0.04 1.64 1.72 2b4rR1 LEU 277 HG 0.09 0.07 -0.24 -0.04 1.64 1.52 2b4rR1 LEU 277 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 2b4rR1 LEU 277 HD23 -0.00 -0.03 -0.16 -0.04 0.89 0.66 2b4rR1 GLY 278 H 0.12 0.87 0.50 -0.55 8.43 9.37 2b4rR1 GLY 278 HA2 0.14 0.22 0.88 -0.51 4.01 4.74 2b4rR1 GLY 278 HA3 0.16 -0.04 0.37 -0.51 4.01 3.99 2b4rR1 TYR 279 H 0.25 0.30 0.19 -0.55 8.29 8.48 2b4rR1 TYR 279 HA 0.25 0.11 0.80 -0.75 4.56 4.97 2b4rR1 TYR 279 HB2 0.12 0.10 -0.22 -0.04 3.06 3.02 2b4rR1 TYR 279 HB3 0.11 0.01 0.03 -0.04 2.98 3.09 2b4rR1 TYR 279 HD2 0.17 -0.01 -0.18 -0.04 7.15 7.10 2b4rR1 TYR 279 HE2 0.18 -0.04 -0.08 -0.04 6.85 6.87 2b4rR1 THR 280 H -0.31 0.63 0.34 -0.55 8.28 8.40 2b4rR1 THR 280 HA -0.01 0.16 0.71 -0.75 4.39 4.49 2b4rR1 THR 280 HB 0.11 0.09 -0.13 -0.04 4.32 4.35 2b4rR1 THR 280 HG23 0.12 0.04 -0.09 -0.04 1.22 1.24 2b4rR1 GLU 281 H -0.01 0.18 0.18 -0.55 8.60 8.40 2b4rR1 GLU 281 HA -0.07 0.07 0.88 -0.75 4.29 4.41 2b4rR1 GLU 281 HB2 0.06 0.03 0.06 -0.04 2.09 2.20 2b4rR1 GLU 281 HB3 0.06 0.03 0.18 -0.04 1.99 2.21 2b4rR1 GLU 281 HG2 0.01 0.03 -0.10 -0.04 2.34 2.24 2b4rR1 GLU 281 HG3 0.17 -0.02 -0.20 -0.04 2.34 2.25 2b4rR1 ASP 282 H -0.00 0.01 0.07 -0.55 8.40 7.93 2b4rR1 ASP 282 HA 0.00 0.18 0.64 -0.75 4.63 4.70 2b4rR1 ASP 282 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.69 2b4rR1 ASP 282 HB3 -0.03 0.04 -0.02 -0.04 2.70 2.65 2b4rR1 GLU 283 H -0.01 0.16 0.08 -0.55 8.60 8.29 2b4rR1 GLU 283 HA 0.02 0.12 0.39 -0.75 4.29 4.07 2b4rR1 GLU 283 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.20 2b4rR1 GLU 283 HB3 0.00 0.05 0.13 -0.04 1.99 2.13 2b4rR1 GLU 283 HG2 0.01 -0.04 0.06 -0.04 2.34 2.32 2b4rR1 GLU 283 HG3 -0.00 0.01 0.06 -0.04 2.34 2.37 2b4rR1 VAL 284 H 0.02 0.52 -0.10 -0.55 8.24 8.14 2b4rR1 VAL 284 HA -0.15 0.04 0.22 -0.75 4.13 3.49 2b4rR1 VAL 284 HB -0.41 0.04 -0.02 -0.04 2.12 1.69 2b4rR1 VAL 284 HG13 -0.13 -0.00 -0.13 -0.04 0.97 0.67 2b4rR1 VAL 284 HG23 0.19 0.02 -0.14 -0.04 0.95 0.98 2b4rR1 VAL 285 H -0.28 0.12 0.16 -0.55 8.24 7.69 2b4rR1 VAL 285 HA -0.14 0.23 0.64 -0.75 4.13 4.11 2b4rR1 VAL 285 HB -0.07 -0.08 0.14 -0.04 2.12 2.08 2b4rR1 VAL 285 HG13 -0.02 0.06 -0.14 -0.04 0.97 0.83 2b4rR1 VAL 285 HG23 -0.13 -0.03 -0.05 -0.04 0.95 0.69 2b4rR1 SER 286 H -0.18 0.22 0.10 -0.55 8.46 8.05 2b4rR1 SER 286 HA -0.76 0.07 0.13 -0.75 4.49 3.18 2b4rR1 SER 286 HB2 0.07 0.10 0.01 -0.04 3.95 4.09 2b4rR1 SER 286 HB3 0.25 0.04 0.03 -0.04 3.93 4.21 2b4rR1 GLN 287 H -0.14 0.10 -0.13 -0.55 8.47 7.75 2b4rR1 GLN 287 HA -0.09 0.07 0.30 -0.75 4.36 3.89 2b4rR1 GLN 287 HB2 -0.11 -0.02 0.05 -0.04 2.15 2.03 2b4rR1 GLN 287 HB3 -0.11 0.08 0.07 -0.04 2.02 2.02 2b4rR1 GLN 287 HG2 -0.06 -0.06 0.08 -0.04 2.40 2.32 2b4rR1 GLN 287 HG3 -0.06 0.06 0.06 -0.04 2.39 2.40 2b4rR1 GLN 287 HE21 -0.08 0.03 0.08 -0.04 6.97 6.96 2b4rR1 GLN 287 HE22 -0.07 0.03 0.06 -0.04 7.69 7.67 2b4rR1 ASP 288 H -0.34 0.30 -0.55 -0.55 8.40 7.27 2b4rR1 ASP 288 HA -0.31 0.12 0.48 -0.75 4.63 4.17 2b4rR1 ASP 288 HB2 -0.86 0.15 0.06 -0.04 2.71 2.02 2b4rR1 ASP 288 HB3 -0.65 0.00 0.08 -0.04 2.70 2.09 2b4rR1 PHE 289 H -0.16 0.59 -0.25 -0.55 8.34 7.97 2b4rR1 PHE 289 HA -0.04 0.24 0.81 -0.75 4.62 4.88 2b4rR1 PHE 289 HB2 -0.10 0.05 0.00 -0.04 3.15 3.07 2b4rR1 PHE 289 HB3 0.04 -0.12 0.07 -0.04 3.06 3.01 2b4rR1 PHE 289 HD2 -0.41 0.05 -0.10 -0.04 7.28 6.79 2b4rR1 PHE 289 HE2 -0.84 -0.01 -0.21 -0.04 7.38 6.28 2b4rR1 PHE 289 HZ -0.22 -0.02 -0.16 -0.04 7.32 6.88 2b4rR1 VAL 290 H -0.05 0.37 -0.21 -0.55 8.24 7.80 2b4rR1 VAL 290 HA 0.06 -0.15 0.45 -0.75 4.13 3.74 2b4rR1 VAL 290 HB -0.08 0.15 0.14 -0.04 2.12 2.29 2b4rR1 VAL 290 HG13 -0.19 0.01 -0.14 -0.04 0.97 0.61 2b4rR1 VAL 290 HG23 -0.07 -0.03 0.04 -0.04 0.95 0.84 2b4rR1 HIS 291 H 0.23 -0.03 0.23 -0.55 8.41 8.29 2b4rR1 HIS 291 HA -0.36 -0.06 0.27 -0.75 4.63 3.73 2b4rR1 HIS 291 HB2 -0.17 -0.06 -0.38 -0.04 3.26 2.60 2b4rR1 HIS 291 HB3 -0.17 0.14 0.16 -0.04 3.20 3.29 2b4rR1 HIS 291 HD2 -0.24 0.00 0.06 -0.04 6.97 6.74 2b4rR1 HIS 291 HE1 -1.60 0.01 -0.01 -0.04 7.75 6.10 2b4rR1 ASP 292 H 0.23 0.35 -0.32 -0.55 8.40 8.12 2b4rR1 ASP 292 HA 0.21 0.13 0.71 -0.75 4.63 4.94 2b4rR1 ASP 292 HB2 0.21 0.07 -0.01 -0.04 2.71 2.95 2b4rR1 ASP 292 HB3 0.30 -0.05 0.14 -0.04 2.70 3.04 2b4rR1 ASN 293 H 0.21 0.19 0.08 -0.55 8.53 8.46 2b4rR1 ASN 293 HA 0.04 0.09 0.42 -0.75 4.76 4.56 2b4rR1 ASN 293 HB2 -0.19 0.03 0.15 -0.04 2.88 2.83 2b4rR1 ASN 293 HB3 -0.01 0.02 -0.03 -0.04 2.79 2.73 2b4rR1 ASN 293 HD21 0.08 0.00 0.02 -0.04 7.03 7.09 2b4rR1 ASN 293 HD22 0.12 0.03 0.01 -0.04 7.74 7.86 2b4rR1 ARG 294 H 0.14 -0.08 -0.31 -0.55 8.46 7.66 2b4rR1 ARG 294 HA 0.03 0.44 0.63 -0.75 4.34 4.70 2b4rR1 ARG 294 HB2 0.13 -0.12 -0.14 -0.04 1.90 1.73 2b4rR1 ARG 294 HB3 0.09 0.11 -0.16 -0.04 1.80 1.80 2b4rR1 ARG 294 HG2 0.06 0.14 -0.24 -0.04 1.67 1.59 2b4rR1 ARG 294 HG3 0.10 -0.12 -0.09 -0.04 1.67 1.51 2b4rR1 ARG 294 HD2 0.11 0.01 -0.23 -0.04 3.22 3.07 2b4rR1 ARG 294 HD3 0.09 0.03 -0.09 -0.04 3.22 3.22 2b4rR1 SER 295 H 0.03 0.55 0.33 -0.55 8.46 8.82 2b4rR1 SER 295 HA 0.07 -0.02 0.57 -0.75 4.49 4.36 2b4rR1 SER 295 HB2 -0.00 0.12 0.07 -0.04 3.95 4.09 2b4rR1 SER 295 HB3 -0.00 -0.08 -0.10 -0.04 3.93 3.70 2b4rR1 SER 296 H 0.07 0.34 0.09 -0.55 8.46 8.41 2b4rR1 SER 296 HA 0.08 0.20 0.74 -0.75 4.49 4.75 2b4rR1 SER 296 HB2 -0.01 0.14 -0.12 -0.04 3.95 3.92 2b4rR1 SER 296 HB3 0.04 -0.07 0.11 -0.04 3.93 3.97 2b4rR1 ILE 297 H 0.09 0.54 0.21 -0.55 8.25 8.54 2b4rR1 ILE 297 HA 0.16 0.16 0.90 -0.75 4.18 4.64 2b4rR1 ILE 297 HB -0.12 -0.09 0.04 -0.04 1.89 1.69 2b4rR1 ILE 297 HG12 0.28 0.02 -0.12 -0.04 1.49 1.63 2b4rR1 ILE 297 HG13 0.15 0.07 -0.29 -0.04 1.21 1.10 2b4rR1 ILE 297 HG23 0.29 0.00 -0.28 -0.04 0.93 0.90 2b4rR1 ILE 297 HD13 0.08 0.04 -0.26 -0.04 0.88 0.69 2b4rR1 PHE 298 H 0.29 0.63 0.05 -0.55 8.34 8.75 2b4rR1 PHE 298 HA 0.02 0.12 0.56 -0.75 4.62 4.56 2b4rR1 PHE 298 HB2 0.07 0.02 0.06 -0.04 3.15 3.26 2b4rR1 PHE 298 HB3 0.13 0.03 0.23 -0.04 3.06 3.41 2b4rR1 PHE 298 HD2 0.00 -0.04 -0.11 -0.04 7.28 7.09 2b4rR1 PHE 298 HE2 0.04 -0.08 -0.04 -0.04 7.38 7.26 2b4rR1 PHE 298 HZ -0.12 0.04 -0.06 -0.04 7.32 7.14 2b4rR1 ASP 299 H -0.52 0.90 0.43 -0.55 8.40 8.66 2b4rR1 ASP 299 HA -0.15 0.12 0.82 -0.75 4.63 4.66 2b4rR1 ASP 299 HB2 0.16 0.03 -0.00 -0.04 2.71 2.85 2b4rR1 ASP 299 HB3 -0.20 -0.04 0.19 -0.04 2.70 2.61 2b4rR1 MET 300 H -0.38 0.61 0.28 -0.55 8.47 8.43 2b4rR1 MET 300 HA -0.20 0.03 0.32 -0.75 4.52 3.91 2b4rR1 MET 300 HB2 -0.20 0.10 0.18 -0.04 2.15 2.19 2b4rR1 MET 300 HB3 -0.02 -0.05 0.25 -0.04 2.03 2.16 2b4rR1 MET 300 HG2 0.41 -0.02 0.03 -0.04 2.63 3.00 2b4rR1 MET 300 HG3 0.33 -0.02 -0.01 -0.04 2.56 2.82 2b4rR1 MET 300 HE3 0.30 -0.01 -0.07 -0.04 2.10 2.27 2b4rR1 LYS 301 H -0.04 0.07 -0.10 -0.55 8.42 7.80 2b4rR1 LYS 301 HA 0.03 0.13 0.24 -0.75 4.32 3.97 2b4rR1 LYS 301 HB2 0.01 -0.01 -0.08 -0.04 1.87 1.76 2b4rR1 LYS 301 HB3 0.01 0.03 0.05 -0.04 1.79 1.83 2b4rR1 LYS 301 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 2b4rR1 LYS 301 HG3 0.02 -0.07 0.03 -0.04 1.46 1.39 2b4rR1 LYS 301 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 2b4rR1 LYS 301 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 2b4rR1 LYS 301 HE2 0.05 -0.05 0.02 -0.04 2.99 2.97 2b4rR1 LYS 301 HE3 0.05 0.03 0.10 -0.04 2.99 3.13 2b4rR1 ALA 302 H -0.05 0.04 -0.42 -0.55 8.40 7.42 2b4rR1 ALA 302 HA -0.01 0.09 0.52 -0.75 4.34 4.18 2b4rR1 ALA 302 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.36 2b4rR1 GLY 303 H -0.06 0.17 0.06 -0.55 8.43 8.05 2b4rR1 GLY 303 HA2 -0.02 -0.02 0.41 -0.51 4.01 3.86 2b4rR1 GLY 303 HA3 0.10 0.03 0.45 -0.51 4.01 4.08 2b4rR1 LEU 304 H 0.03 0.37 0.40 -0.55 8.37 8.63 2b4rR1 LEU 304 HA -0.79 0.08 0.52 -0.75 4.35 3.40 2b4rR1 LEU 304 HB2 -0.23 -0.06 0.19 -0.04 1.64 1.50 2b4rR1 LEU 304 HB3 -0.19 0.24 -0.30 -0.04 1.64 1.35 2b4rR1 LEU 304 HG -0.10 0.03 -0.20 -0.04 1.64 1.32 2b4rR1 LEU 304 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.77 2b4rR1 LEU 304 HD23 -0.06 -0.03 -0.11 -0.04 0.89 0.64 2b4rR1 ALA 305 H -0.19 0.24 0.21 -0.55 8.40 8.11 2b4rR1 ALA 305 HA -0.25 0.16 1.07 -0.75 4.34 4.56 2b4rR1 ALA 305 HB3 -0.28 0.04 0.06 -0.04 1.41 1.19 2b4rR1 LEU 306 H -0.16 0.58 0.34 -0.55 8.37 8.58 2b4rR1 LEU 306 HA -0.04 0.11 0.75 -0.75 4.35 4.42 2b4rR1 LEU 306 HB2 0.10 -0.01 0.08 -0.04 1.64 1.77 2b4rR1 LEU 306 HB3 0.19 -0.01 0.15 -0.04 1.64 1.93 2b4rR1 LEU 306 HG 0.03 -0.01 -0.14 -0.04 1.64 1.48 2b4rR1 LEU 306 HD13 0.03 0.00 0.05 -0.04 0.93 0.97 2b4rR1 LEU 306 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.94 2b4rR1 ASN 307 H -0.17 0.27 0.23 -0.55 8.53 8.31 2b4rR1 ASN 307 HA -0.07 0.18 0.43 -0.75 4.76 4.54 2b4rR1 ASN 307 HB2 -0.03 -0.09 0.23 -0.04 2.88 2.96 2b4rR1 ASN 307 HB3 -0.03 0.21 -0.04 -0.04 2.79 2.89 2b4rR1 ASN 307 HD21 -0.06 0.04 -0.05 -0.04 7.03 6.92 2b4rR1 ASN 307 HD22 -0.03 0.09 -0.12 -0.04 7.74 7.64 2b4rR1 ASP 308 H -0.03 0.19 0.17 -0.55 8.40 8.18 2b4rR1 ASP 308 HA 0.00 0.22 0.30 -0.75 4.63 4.40 2b4rR1 ASP 308 HB2 0.04 0.04 0.08 -0.04 2.71 2.82 2b4rR1 ASP 308 HB3 0.06 0.01 0.09 -0.04 2.70 2.82 2b4rR1 ASN 309 H -0.00 -0.09 -0.33 -0.55 8.53 7.56 2b4rR1 ASN 309 HA 0.30 0.27 0.93 -0.75 4.76 5.51 2b4rR1 ASN 309 HB2 0.08 -0.08 0.02 -0.04 2.88 2.86 2b4rR1 ASN 309 HB3 0.14 0.16 0.21 -0.04 2.79 3.26 2b4rR1 ASN 309 HD21 0.09 0.01 -0.08 -0.04 7.03 7.01 2b4rR1 ASN 309 HD22 0.12 0.32 -0.19 -0.04 7.74 7.95 2b4rR1 PHE 310 H -0.12 0.11 -0.07 -0.55 8.34 7.71 2b4rR1 PHE 310 HA 0.07 0.38 1.10 -0.75 4.62 5.42 2b4rR1 PHE 310 HB2 -0.04 -0.03 -0.06 -0.04 3.15 2.97 2b4rR1 PHE 310 HB3 -0.11 -0.17 0.17 -0.04 3.06 2.91 2b4rR1 PHE 310 HD2 0.00 0.01 -0.04 -0.04 7.28 7.21 2b4rR1 PHE 310 HE2 0.01 0.00 -0.12 -0.04 7.38 7.23 2b4rR1 PHE 310 HZ 0.01 -0.00 -0.09 -0.04 7.32 7.20 2b4rR1 PHE 311 H 0.04 0.70 0.38 -0.55 8.34 8.91 2b4rR1 PHE 311 HA -0.04 0.12 1.15 -0.75 4.62 5.09 2b4rR1 PHE 311 HB2 -0.06 0.01 0.03 -0.04 3.15 3.09 2b4rR1 PHE 311 HB3 0.04 0.05 -0.03 -0.04 3.06 3.08 2b4rR1 PHE 311 HD2 0.11 0.07 -0.23 -0.04 7.28 7.18 2b4rR1 PHE 311 HE2 -0.00 -0.04 -0.30 -0.04 7.38 7.00 2b4rR1 PHE 311 HZ -0.09 0.24 -0.16 -0.04 7.32 7.27 2b4rR1 LYS 312 H 0.10 0.83 0.42 -0.55 8.42 9.22 2b4rR1 LYS 312 HA -0.03 0.28 0.89 -0.75 4.32 4.71 2b4rR1 LYS 312 HB2 -0.08 0.00 0.01 -0.04 1.87 1.77 2b4rR1 LYS 312 HB3 -0.01 -0.12 0.22 -0.04 1.79 1.84 2b4rR1 LYS 312 HG2 -0.02 -0.04 -0.26 -0.04 1.46 1.10 2b4rR1 LYS 312 HG3 -0.04 0.01 -0.14 -0.04 1.46 1.24 2b4rR1 LYS 312 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.57 2b4rR1 LYS 312 HD3 -0.04 -0.00 -0.11 -0.04 1.68 1.49 2b4rR1 LYS 312 HE2 -0.06 -0.00 -0.07 -0.04 2.99 2.82 2b4rR1 LYS 312 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 2b4rR1 LEU 313 H 0.05 0.70 0.25 -0.55 8.37 8.82 2b4rR1 LEU 313 HA 0.29 0.14 0.93 -0.75 4.35 4.96 2b4rR1 LEU 313 HB2 0.08 -0.02 0.09 -0.04 1.64 1.75 2b4rR1 LEU 313 HB3 0.26 0.00 -0.08 -0.04 1.64 1.79 2b4rR1 LEU 313 HG 0.12 -0.03 -0.31 -0.04 1.64 1.39 2b4rR1 LEU 313 HD13 -0.11 0.01 -0.13 -0.04 0.93 0.65 2b4rR1 LEU 313 HD23 0.15 0.04 -0.16 -0.04 0.89 0.88 2b4rR1 VAL 314 H 0.01 0.23 0.22 -0.55 8.24 8.15 2b4rR1 VAL 314 HA -0.13 0.36 0.93 -0.75 4.13 4.53 2b4rR1 VAL 314 HB -0.23 0.00 0.22 -0.04 2.12 2.07 2b4rR1 VAL 314 HG13 -0.47 0.01 -0.13 -0.04 0.97 0.35 2b4rR1 VAL 314 HG23 -0.10 0.01 -0.21 -0.04 0.95 0.61 2b4rR1 SER 315 H -0.20 0.58 0.36 -0.55 8.46 8.66 2b4rR1 SER 315 HA -0.12 0.25 0.91 -0.75 4.49 4.78 2b4rR1 SER 315 HB2 0.10 -0.02 -0.28 -0.04 3.95 3.71 2b4rR1 SER 315 HB3 0.00 -0.02 -0.07 -0.04 3.93 3.80 2b4rR1 TRP 316 H 0.03 0.66 0.31 -0.55 7.97 8.43 2b4rR1 TRP 316 HA -0.09 0.21 0.92 -0.75 4.62 4.90 2b4rR1 TRP 316 HB2 -1.09 0.00 0.05 -0.04 3.23 2.15 2b4rR1 TRP 316 HB3 -0.83 -0.02 -0.01 -0.04 3.23 2.33 2b4rR1 TRP 316 HD1 -0.31 0.11 -0.11 -0.04 7.22 6.87 2b4rR1 TRP 316 HE1 0.01 0.01 -0.16 -0.04 10.20 10.02 2b4rR1 TRP 316 HE3 -0.14 0.13 -0.15 -0.04 7.59 7.39 2b4rR1 TRP 316 HZ2 0.03 0.10 -0.15 -0.04 7.44 7.38 2b4rR1 TRP 316 HZ3 -0.02 0.02 -0.19 -0.04 7.13 6.90 2b4rR1 TRP 316 HH2 0.02 -0.01 -0.08 -0.04 7.19 7.07 2b4rR1 TYR 317 H 0.11 0.56 0.27 -0.55 8.29 8.68 2b4rR1 TYR 317 HA 0.08 0.12 0.40 -0.75 4.56 4.40 2b4rR1 TYR 317 HB2 0.08 0.06 -0.12 -0.04 3.06 3.03 2b4rR1 TYR 317 HB3 0.04 0.33 -0.13 -0.04 2.98 3.18 2b4rR1 TYR 317 HD2 0.02 0.01 -0.32 -0.04 7.15 6.82 2b4rR1 TYR 317 HE2 0.02 -0.08 -0.33 -0.04 6.85 6.42 2b4rR1 ASP 318 H 0.22 0.38 0.12 -0.55 8.40 8.57 2b4rR1 ASP 318 HA 0.09 -0.09 0.87 -0.75 4.63 4.74 2b4rR1 ASP 318 HB2 0.24 0.40 0.27 -0.04 2.71 3.57 2b4rR1 ASP 318 HB3 0.31 0.17 0.38 -0.04 2.70 3.52 2b4rR1 ASN 319 H -0.05 0.13 0.20 -0.55 8.53 8.26 2b4rR1 ASN 319 HA 0.30 0.12 0.26 -0.75 4.76 4.68 2b4rR1 ASN 319 HB2 0.15 0.03 0.04 -0.04 2.88 3.06 2b4rR1 ASN 319 HB3 -0.04 0.03 0.06 -0.04 2.79 2.79 2b4rR1 ASN 319 HD21 0.03 0.17 -0.03 -0.04 7.03 7.17 2b4rR1 ASN 319 HD22 0.13 0.02 -0.13 -0.04 7.74 7.71 2b4rR1 GLU 320 H 0.21 -0.07 -0.35 -0.55 8.60 7.83 2b4rR1 GLU 320 HA 0.17 0.17 0.78 -0.75 4.29 4.66 2b4rR1 GLU 320 HB2 0.35 -0.08 0.11 -0.04 2.09 2.43 2b4rR1 GLU 320 HB3 0.21 0.12 -0.03 -0.04 1.99 2.24 2b4rR1 GLU 320 HG2 0.15 0.00 -0.03 -0.04 2.34 2.42 2b4rR1 GLU 320 HG3 0.17 -0.11 -0.00 -0.04 2.34 2.36 2b4rR1 TRP 321 H 0.40 -0.05 0.01 -0.55 7.97 7.78 2b4rR1 TRP 321 HA -0.06 0.13 0.25 -0.75 4.62 4.19 2b4rR1 TRP 321 HB2 0.02 -0.08 0.08 -0.04 3.23 3.20 2b4rR1 TRP 321 HB3 0.06 0.05 0.09 -0.04 3.23 3.38 2b4rR1 TRP 321 HD1 -0.12 -0.00 -1.03 -0.04 7.22 6.03 2b4rR1 TRP 321 HE1 -0.34 0.07 -0.13 -0.04 10.20 9.77 2b4rR1 TRP 321 HE3 -0.24 -0.13 -0.05 -0.04 7.59 7.13 2b4rR1 TRP 321 HZ2 -0.15 0.06 -0.03 -0.04 7.44 7.28 2b4rR1 TRP 321 HZ3 -0.02 0.03 0.06 -0.04 7.13 7.16 2b4rR1 TRP 321 HH2 0.01 0.06 -0.20 -0.04 7.19 7.01 2b4rR1 GLY 322 H 0.24 0.27 0.13 -0.55 8.43 8.52 2b4rR1 GLY 322 HA2 -0.07 0.15 0.35 -0.51 4.01 3.93 2b4rR1 GLY 322 HA3 0.11 0.18 0.23 -0.51 4.01 4.02 2b4rR1 TYR 323 H 0.22 0.10 -0.40 -0.55 8.29 7.65 2b4rR1 TYR 323 HA -0.03 0.06 0.23 -0.75 4.56 4.07 2b4rR1 TYR 323 HB2 0.08 -0.06 0.03 -0.04 3.06 3.07 2b4rR1 TYR 323 HB3 0.05 0.12 -0.00 -0.04 2.98 3.11 2b4rR1 TYR 323 HD2 0.02 -0.02 -0.20 -0.04 7.15 6.91 2b4rR1 TYR 323 HE2 0.01 0.04 -0.36 -0.04 6.85 6.51 2b4rR1 SER 324 H 0.06 0.46 -0.18 -0.55 8.46 8.26 2b4rR1 SER 324 HA -0.05 -0.06 0.32 -0.75 4.49 3.96 2b4rR1 SER 324 HB2 -0.29 0.11 -0.00 -0.04 3.95 3.72 2b4rR1 SER 324 HB3 -0.12 -0.01 -0.27 -0.04 3.93 3.49 2b4rR1 ASN 325 H -0.42 0.48 -0.33 -0.55 8.53 7.72 2b4rR1 ASN 325 HA -0.35 0.03 0.54 -0.75 4.76 4.23 2b4rR1 ASN 325 HB2 -0.34 0.29 0.21 -0.04 2.88 3.00 2b4rR1 ASN 325 HB3 -0.29 -0.04 0.04 -0.04 2.79 2.46 2b4rR1 ASN 325 HD21 -2.26 -0.15 -0.06 -0.04 7.03 4.51 2b4rR1 ASN 325 HD22 -0.87 0.33 0.09 -0.04 7.74 7.26 2b4rR1 ARG 326 H -0.26 0.47 -0.05 -0.55 8.46 8.07 2b4rR1 ARG 326 HA -0.21 -0.00 0.42 -0.75 4.34 3.79 2b4rR1 ARG 326 HB2 -0.40 0.16 0.14 -0.04 1.90 1.76 2b4rR1 ARG 326 HB3 -0.25 -0.12 0.05 -0.04 1.80 1.44 2b4rR1 ARG 326 HG2 -0.16 0.31 0.04 -0.04 1.67 1.82 2b4rR1 ARG 326 HG3 -0.14 -0.07 -0.01 -0.04 1.67 1.42 2b4rR1 ARG 326 HD2 -0.11 0.02 0.01 -0.04 3.22 3.10 2b4rR1 ARG 326 HD3 -0.17 -0.14 0.04 -0.04 3.22 2.91 2b4rR1 VAL 327 H -0.32 0.47 -0.24 -0.55 8.24 7.60 2b4rR1 VAL 327 HA -0.20 -0.00 0.38 -0.75 4.13 3.56 2b4rR1 VAL 327 HB -0.14 0.21 0.08 -0.04 2.12 2.22 2b4rR1 VAL 327 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.70 2b4rR1 VAL 327 HG23 -0.28 0.02 -0.07 -0.04 0.95 0.59 2b4rR1 LEU 328 H -0.17 0.41 -0.26 -0.55 8.37 7.79 2b4rR1 LEU 328 HA -0.10 0.01 0.48 -0.75 4.35 3.98 2b4rR1 LEU 328 HB2 -0.16 0.21 0.15 -0.04 1.64 1.80 2b4rR1 LEU 328 HB3 -0.10 -0.03 -0.04 -0.04 1.64 1.42 2b4rR1 LEU 328 HG -0.14 0.18 0.11 -0.04 1.64 1.75 2b4rR1 LEU 328 HD13 -0.12 0.01 -0.17 -0.04 0.93 0.61 2b4rR1 LEU 328 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.69 2b4rR1 ASP 329 H -0.17 0.61 -0.02 -0.55 8.40 8.27 2b4rR1 ASP 329 HA -0.12 0.02 0.34 -0.75 4.63 4.12 2b4rR1 ASP 329 HB2 -0.19 0.06 0.18 -0.04 2.71 2.72 2b4rR1 ASP 329 HB3 -0.21 -0.08 0.00 -0.04 2.70 2.37 2b4rR1 LEU 330 H -0.16 0.57 -0.33 -0.55 8.37 7.90 2b4rR1 LEU 330 HA -0.13 -0.00 0.41 -0.75 4.35 3.87 2b4rR1 LEU 330 HB2 -0.15 0.00 0.02 -0.04 1.64 1.47 2b4rR1 LEU 330 HB3 -0.13 0.07 0.06 -0.04 1.64 1.60 2b4rR1 LEU 330 HG -0.15 0.02 -0.25 -0.04 1.64 1.23 2b4rR1 LEU 330 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.62 2b4rR1 LEU 330 HD23 -0.03 -0.00 -0.16 -0.04 0.89 0.66 2b4rR1 ALA 331 H -0.12 0.62 -0.11 -0.55 8.40 8.25 2b4rR1 ALA 331 HA -0.12 -0.02 0.28 -0.75 4.34 3.73 2b4rR1 ALA 331 HB3 -0.09 0.02 0.02 -0.04 1.41 1.32 2b4rR1 VAL 332 H -0.08 0.60 -0.23 -0.55 8.24 7.98 2b4rR1 VAL 332 HA -0.06 0.04 0.39 -0.75 4.13 3.75 2b4rR1 VAL 332 HB -0.05 0.07 0.08 -0.04 2.12 2.17 2b4rR1 VAL 332 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 2b4rR1 VAL 332 HG23 -0.06 0.04 -0.08 -0.04 0.95 0.81 2b4rR1 HIS 333 H -0.00 0.47 -0.16 -0.55 8.41 8.18 2b4rR1 HIS 333 HA -0.06 -0.02 0.30 -0.75 4.63 4.09 2b4rR1 HIS 333 HB2 -0.10 0.02 0.12 -0.04 3.26 3.26 2b4rR1 HIS 333 HB3 -0.18 0.04 0.16 -0.04 3.20 3.17 2b4rR1 HIS 333 HD2 -0.35 -0.02 -0.21 -0.04 6.97 6.34 2b4rR1 HIS 333 HE1 0.02 -0.03 -0.08 -0.04 7.75 7.61 2b4rR1 ILE 334 H -0.19 0.69 -0.16 -0.55 8.25 8.04 2b4rR1 ILE 334 HA -0.55 0.04 0.26 -0.75 4.18 3.17 2b4rR1 ILE 334 HB -0.55 0.04 -0.04 -0.04 1.89 1.30 2b4rR1 ILE 334 HG12 -0.22 0.13 -0.10 -0.04 1.49 1.26 2b4rR1 ILE 334 HG13 -0.16 0.12 -0.26 -0.04 1.21 0.86 2b4rR1 ILE 334 HG23 -1.04 -0.01 -0.10 -0.04 0.93 -0.26 2b4rR1 ILE 334 HD13 -0.13 -0.04 -0.23 -0.04 0.88 0.45 2b4rR1 THR 335 H -0.12 0.32 -0.41 -0.55 8.28 7.51 2b4rR1 THR 335 HA -0.04 0.08 0.67 -0.75 4.39 4.35 2b4rR1 THR 335 HB -0.06 0.07 0.14 -0.04 4.32 4.43 2b4rR1 THR 335 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 2b4rR1 THR 336 H -0.10 0.70 -0.04 -0.55 8.28 8.29 2b4rR1 THR 336 HA -0.05 0.09 0.44 -0.75 4.39 4.12 2b4rR1 THR 336 HB -0.04 -0.09 0.04 -0.04 4.32 4.19 2b4rR1 THR 336 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.11